tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one

C106H114Cl6N18O12 — CID 167696060

IUPACtert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one
SMILESCC(=O)CO.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CN(C(=O)OC(C)(C)C)CC5)c3Cl)c2Cl)cnc1CN1CC(C)C1.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CN(C(C)CO)CC5)c3Cl)c2Cl)cnc1CN1CC(O)C1.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CNCC5)c3Cl)c2Cl)cnc1CN1CC(C)C1
InChIInChI=1S/C37H40Cl2N6O4.C34H36Cl2N6O4.C32H32Cl2N6O2.C3H6O2/c1-21-17-44(18-21)19-31-35(48-6)43-29(16-40-31)26-11-7-9-24(32(26)38)25-10-8-12-27(33(25)39)42-34(46)28-15-22(2)23-13-14-45(20-30(23)41-28)36(47)49-37(3,4)5;1-19-12-27(38-29-17-42(20(2)18-43)11-10-22(19)29)33(45)39-26-9-5-7-24(32(26)36)23-6-4-8-25(31(23)35)28-13-37-30(34(40-28)46-3)16-41-14-21(44)15-41;1-18-15-40(16-18)17-28-32(42-3)39-27(14-36-28)23-8-4-6-21(29(23)33)22-7-5-9-24(30(22)34)38-31(41)25-12-19(2)20-10-11-35-13-26(20)37-25;1-3(5)2-4/h7-12,15-16,21H,13-14,17-20H2,1-6H3,(H,42,46);4-9,12-13,20-21,43-44H,10-11,14-18H2,1-3H3,(H,39,45);4-9,12,14,18,35H,10-11,13,15-17H2,1-3H3,(H,38,41);4H,2H2,1H3
InChIKeyXRFDSNOFVPPXRF-UHFFFAOYSA-N
MW2044.91 g/mol
LogP18.57
Rot. Bonds24

About tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one

tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one (PubChem CID 167696060) has the molecular formula C106H114Cl6N18O12 and a molecular weight of 2044.91 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one
PubChem CID167696060
Molecular FormulaC106H114Cl6N18O12
Molecular Weight2044.91 g/mol
Exact Mass2040.70
IUPAC Nametert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one
SMILESCC(=O)CO.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CN(C(=O)OC(C)(C)C)CC5)c3Cl)c2Cl)cnc1CN1CC(C)C1.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CN(C(C)CO)CC5)c3Cl)c2Cl)cnc1CN1CC(O)C1.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CNCC5)c3Cl)c2Cl)cnc1CN1CC(C)C1
InChIInChI=1S/C37H40Cl2N6O4.C34H36Cl2N6O4.C32H32Cl2N6O2.C3H6O2/c1-21-17-44(18-21)19-31-35(48-6)43-29(16-40-31)26-11-7-9-24(32(26)38)25-10-8-12-27(33(25)39)42-34(46)28-15-22(2)23-13-14-45(20-30(23)41-28)36(47)49-37(3,4)5;1-19-12-27(38-29-17-42(20(2)18-43)11-10-22(19)29)33(45)39-26-9-5-7-24(32(26)36)23-6-4-8-25(31(23)35)28-13-37-30(34(40-28)46-3)16-41-14-21(44)15-41;1-18-15-40(16-18)17-28-32(42-3)39-27(14-36-28)23-8-4-6-21(29(23)33)22-7-5-9-24(30(22)34)38-31(41)25-12-19(2)20-10-11-35-13-26(20)37-25;1-3(5)2-4/h7-12,15-16,21H,13-14,17-20H2,1-6H3,(H,42,46);4-9,12-13,20-21,43-44H,10-11,14-18H2,1-3H3,(H,39,45);4-9,12,14,18,35H,10-11,13,15-17H2,1-3H3,(H,38,41);4H,2H2,1H3
InChIKeyXRFDSNOFVPPXRF-UHFFFAOYSA-N
XLogP18.57
TPSA363.29 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002044.91
LogP ≤ 518.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one?
The IUPAC name of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one (CID 167696060) is tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one.
What is the SMILES notation for tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one?
The canonical SMILES for tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one is CC(=O)CO.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CN(C(=O)OC(C)(C)C)CC5)c3Cl)c2Cl)cnc1CN1CC(C)C1.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CN(C(C)CO)CC5)c3Cl)c2Cl)cnc1CN1CC(O)C1.COc1nc(-c2cccc(-c3cccc(NC(=O)c4cc(C)c5c(n4)CNCC5)c3Cl)c2Cl)cnc1CN1CC(C)C1.
What is the InChIKey of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one?
The InChIKey is XRFDSNOFVPPXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O4.C34H36Cl2N6O4.C32H32Cl2N6O2.C3H6O2/c1-21-17-44(18-21)19-31-35(48-6)43-29(16-40-31)26-11-7-9-24(32(26)38)25-10-8-12-27(33(25)39)42-34(46)28-15-22(2)23-13-14-45(20-30(23)41-28)36(47)49-37(3,4)5;1-19-12-27(38-29-17-42(20(2)18-43)11-10-22(19)29)33(45)39-26-9-5-7-24(32(26)36)23-6-4-8-25(31(23)35)28-13-37-30(34(40-28)46-3)16-41-14-21(44)15-41;1-18-15-40(16-18)17-28-32(42-3)39-27(14-36-28)23-8-4-6-21(29(23)33)22-7-5-9-24(30(22)34)38-31(41)25-12-19(2)20-10-11-35-13-26(20)37-25;1-3(5)2-4/h7-12,15-16,21H,13-14,17-20H2,1-6H3,(H,42,46);4-9,12-13,20-21,43-44H,10-11,14-18H2,1-3H3,(H,39,45);4-9,12,14,18,35H,10-11,13,15-17H2,1-3H3,(H,38,41);4H,2H2,1H3.
What are the key properties of tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one?
tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one has a molecular weight of 2044.91 g/mol, XLogP of 18.57, 24 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one is sourced from PubChem (CID 167696060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).