2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol

C52H60Cl2N8O11 — CID 160531267

IUPAC2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol
SMILESCN(CC1(CO)CCOCC1)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCC1(CO)CCOCC1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C26H29ClN4O5.C18H14ClN3O4.C8H17NO2/c1-30(16-26(17-32)8-11-36-12-9-26)22(33)15-31-23-19(3-2-10-28-23)13-21(25(31)35)24(34)29-14-18-4-6-20(27)7-5-18;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-9-6-8(7-10)2-4-11-5-3-8/h2-7,10,13,32H,8-9,11-12,14-17H2,1H3,(H,29,34);1-8H,9-10H2,(H,21,25)(H,23,24);9-10H,2-7H2,1H3
InChIKeyQVOMOPOGGZFVPB-UHFFFAOYSA-N
MW1044.00 g/mol
LogP4.29
Rot. Bonds16

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol (PubChem CID 160531267) has the molecular formula C52H60Cl2N8O11 and a molecular weight of 1044.00 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol
PubChem CID160531267
Molecular FormulaC52H60Cl2N8O11
Molecular Weight1044.00 g/mol
Exact Mass1042.38
IUPAC Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol
SMILESCN(CC1(CO)CCOCC1)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCC1(CO)CCOCC1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C26H29ClN4O5.C18H14ClN3O4.C8H17NO2/c1-30(16-26(17-32)8-11-36-12-9-26)22(33)15-31-23-19(3-2-10-28-23)13-21(25(31)35)24(34)29-14-18-4-6-20(27)7-5-18;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-9-6-8(7-10)2-4-11-5-3-8/h2-7,10,13,32H,8-9,11-12,14-17H2,1H3,(H,29,34);1-8H,9-10H2,(H,21,25)(H,23,24);9-10H,2-7H2,1H3
InChIKeyQVOMOPOGGZFVPB-UHFFFAOYSA-N
XLogP4.29
TPSA256.54 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.00
LogP ≤ 54.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol (CID 160531267) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol is CN(CC1(CO)CCOCC1)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCC1(CO)CCOCC1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol?
The InChIKey is QVOMOPOGGZFVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5.C18H14ClN3O4.C8H17NO2/c1-30(16-26(17-32)8-11-36-12-9-26)22(33)15-31-23-19(3-2-10-28-23)13-21(25(31)35)24(34)29-14-18-4-6-20(27)7-5-18;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-9-6-8(7-10)2-4-11-5-3-8/h2-7,10,13,32H,8-9,11-12,14-17H2,1H3,(H,29,34);1-8H,9-10H2,(H,21,25)(H,23,24);9-10H,2-7H2,1H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol?
2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol has a molecular weight of 1044.00 g/mol, XLogP of 4.29, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;[4-(methylaminomethyl)oxan-4-yl]methanol is sourced from PubChem (CID 160531267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).