tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide

C75H86N12O12 — CID 87881505

IUPACtert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3C(C)CNC4=O)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3CCN(C(=O)OC(C)(C)C)C4)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4)c2cc1OCC
InChIInChI=1S/C28H34N4O5.C24H26N4O4.C23H26N4O3/c1-6-35-23-13-19-22(14-24(23)36-7-2)30-15-20(26(29)33)25(19)31-21-10-8-9-17-16-32(12-11-18(17)21)27(34)37-28(3,4)5;1-4-31-19-9-15-18(10-20(19)32-5-2)26-12-16(23(25)29)22(15)28-17-8-6-7-14-21(17)13(3)11-27-24(14)30;1-3-29-20-10-16-19(11-21(20)30-4-2)26-13-17(23(24)28)22(16)27-18-7-5-6-14-12-25-9-8-15(14)18/h8-10,13-15H,6-7,11-12,16H2,1-5H3,(H2,29,33)(H,30,31);6-10,12-13H,4-5,11H2,1-3H3,(H2,25,29)(H,26,28)(H,27,30);5-7,10-11,13,25H,3-4,8-9,12H2,1-2H3,(H2,24,28)(H,26,27)
InChIKeyBRQPFJZOVILHGR-UHFFFAOYSA-N
MW1347.58 g/mol
LogP12.41
Rot. Bonds21

About tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide

tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide (PubChem CID 87881505) has the molecular formula C75H86N12O12 and a molecular weight of 1347.58 g/mol. Its IUPAC name is tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide
PubChem CID87881505
Molecular FormulaC75H86N12O12
Molecular Weight1347.58 g/mol
Exact Mass1346.65
IUPAC Nametert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3C(C)CNC4=O)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3CCN(C(=O)OC(C)(C)C)C4)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4)c2cc1OCC
InChIInChI=1S/C28H34N4O5.C24H26N4O4.C23H26N4O3/c1-6-35-23-13-19-22(14-24(23)36-7-2)30-15-20(26(29)33)25(19)31-21-10-8-9-17-16-32(12-11-18(17)21)27(34)37-28(3,4)5;1-4-31-19-9-15-18(10-20(19)32-5-2)26-12-16(23(25)29)22(15)28-17-8-6-7-14-21(17)13(3)11-27-24(14)30;1-3-29-20-10-16-19(11-21(20)30-4-2)26-13-17(23(24)28)22(16)27-18-7-5-6-14-12-25-9-8-15(14)18/h8-10,13-15H,6-7,11-12,16H2,1-5H3,(H2,29,33)(H,30,31);6-10,12-13H,4-5,11H2,1-3H3,(H2,25,29)(H,26,28)(H,27,30);5-7,10-11,13,25H,3-4,8-9,12H2,1-2H3,(H2,24,28)(H,26,27)
InChIKeyBRQPFJZOVILHGR-UHFFFAOYSA-N
XLogP12.41
TPSA330.08 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.58
LogP ≤ 512.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide?
The IUPAC name of tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide (CID 87881505) is tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide.
What is the SMILES notation for tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide?
The canonical SMILES for tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3C(C)CNC4=O)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3CCN(C(=O)OC(C)(C)C)C4)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4)c2cc1OCC.
What is the InChIKey of tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide?
The InChIKey is BRQPFJZOVILHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5.C24H26N4O4.C23H26N4O3/c1-6-35-23-13-19-22(14-24(23)36-7-2)30-15-20(26(29)33)25(19)31-21-10-8-9-17-16-32(12-11-18(17)21)27(34)37-28(3,4)5;1-4-31-19-9-15-18(10-20(19)32-5-2)26-12-16(23(25)29)22(15)28-17-8-6-7-14-21(17)13(3)11-27-24(14)30;1-3-29-20-10-16-19(11-21(20)30-4-2)26-13-17(23(24)28)22(16)27-18-7-5-6-14-12-25-9-8-15(14)18/h8-10,13-15H,6-7,11-12,16H2,1-5H3,(H2,29,33)(H,30,31);6-10,12-13H,4-5,11H2,1-3H3,(H2,25,29)(H,26,28)(H,27,30);5-7,10-11,13,25H,3-4,8-9,12H2,1-2H3,(H2,24,28)(H,26,27).
What are the key properties of tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide?
tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide has a molecular weight of 1347.58 g/mol, XLogP of 12.41, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6,7-diethoxy-4-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)amino]quinoline-3-carboxamide;6,7-diethoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)quinoline-3-carboxamide is sourced from PubChem (CID 87881505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).