2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride

C52H55Cl3N14O9 — CID 157237798

IUPAC2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride
SMILESCl.Cn1cc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)N4CC(CO)C4)c3nc2N)cn1.Cn1cc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)O)c3nc2N)cn1.OCC1CNC1
InChIInChI=1S/C26H26ClN7O4.C22H19ClN6O4.C4H9NO.ClH/c1-32-12-18(9-30-32)20-6-17-7-21(25(37)29-8-15-2-4-19(27)5-3-15)26(38)34(24(17)31-23(20)28)13-22(36)33-10-16(11-33)14-35;1-28-10-14(9-26-28)16-6-13-7-17(21(32)25-8-12-2-4-15(23)5-3-12)22(33)29(11-18(30)31)20(13)27-19(16)24;6-3-4-1-5-2-4;/h2-7,9,12,16,35H,8,10-11,13-14H2,1H3,(H2,28,31)(H,29,37);2-7,9-10H,8,11H2,1H3,(H2,24,27)(H,25,32)(H,30,31);4-6H,1-3H2;1H
InChIKeyBCOYDQNIXAKYJD-UHFFFAOYSA-N
MW1126.46 g/mol
LogP3.08
Rot. Bonds14

About 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride

2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride (PubChem CID 157237798) has the molecular formula C52H55Cl3N14O9 and a molecular weight of 1126.46 g/mol. Its IUPAC name is 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride.

Molecular Properties

Compound Name2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride
PubChem CID157237798
Molecular FormulaC52H55Cl3N14O9
Molecular Weight1126.46 g/mol
Exact Mass1124.33
IUPAC Name2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride
SMILESCl.Cn1cc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)N4CC(CO)C4)c3nc2N)cn1.Cn1cc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)O)c3nc2N)cn1.OCC1CNC1
InChIInChI=1S/C26H26ClN7O4.C22H19ClN6O4.C4H9NO.ClH/c1-32-12-18(9-30-32)20-6-17-7-21(25(37)29-8-15-2-4-19(27)5-3-15)26(38)34(24(17)31-23(20)28)13-22(36)33-10-16(11-33)14-35;1-28-10-14(9-26-28)16-6-13-7-17(21(32)25-8-12-2-4-15(23)5-3-12)22(33)29(11-18(30)31)20(13)27-19(16)24;6-3-4-1-5-2-4;/h2-7,9,12,16,35H,8,10-11,13-14H2,1H3,(H2,28,31)(H,29,37);2-7,9-10H,8,11H2,1H3,(H2,24,27)(H,25,32)(H,30,31);4-6H,1-3H2;1H
InChIKeyBCOYDQNIXAKYJD-UHFFFAOYSA-N
XLogP3.08
TPSA325.76 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.46
LogP ≤ 53.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 89861582
5-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 89861840
7-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 89861850
N-[(4-chlorophenyl)methyl]-5-[2-(3-cyanoazetidin-1-yl)ethyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 89861599
N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide
CID 71766815
2-[3-[(4-Chlorophenyl)methylcarbamoyl]-5-(3-hydroxyazetidin-1-yl)-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid
CID 89861581
2-[3-[(4-Chlorophenyl)methylcarbamoyl]-5-ethenyl-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid
CID 89861584
2-[3-[(4-Chlorophenyl)methylcarbamoyl]-5-[2-(3-cyanoazetidin-1-yl)ethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid
CID 89861592
2-[3-[(4-Chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid
CID 89861662
7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 89861667
2-[7-Amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid
CID 89861676
N-[(4-chlorophenyl)methyl]-1-[2-[[3-(hydroxymethyl)oxetan-3-yl]methyl-methylamino]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 89861694

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride?
The IUPAC name of 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride (CID 157237798) is 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride.
What is the SMILES notation for 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride?
The canonical SMILES for 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride is Cl.Cn1cc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)N4CC(CO)C4)c3nc2N)cn1.Cn1cc(-c2cc3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n(CC(=O)O)c3nc2N)cn1.OCC1CNC1.
What is the InChIKey of 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride?
The InChIKey is BCOYDQNIXAKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4.C22H19ClN6O4.C4H9NO.ClH/c1-32-12-18(9-30-32)20-6-17-7-21(25(37)29-8-15-2-4-19(27)5-3-15)26(38)34(24(17)31-23(20)28)13-22(36)33-10-16(11-33)14-35;1-28-10-14(9-26-28)16-6-13-7-17(21(32)25-8-12-2-4-15(23)5-3-12)22(33)29(11-18(30)31)20(13)27-19(16)24;6-3-4-1-5-2-4;/h2-7,9,12,16,35H,8,10-11,13-14H2,1H3,(H2,28,31)(H,29,37);2-7,9-10H,8,11H2,1H3,(H2,24,27)(H,25,32)(H,30,31);4-6H,1-3H2;1H.
What are the key properties of 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride?
2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride has a molecular weight of 1126.46 g/mol, XLogP of 3.08, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;azetidin-3-ylmethanol;hydrochloride is sourced from PubChem (CID 157237798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).