4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid

C48H48N10O7 — CID 157301765

IUPAC4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(C#N)cc3)cc3cccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)O)cc3cccnc32)C1.N#Cc1ccc(CN)cc1
InChIInChI=1S/C24H23N5O3.C16H17N3O4.C8H8N2/c1-24(2)14-28(15-24)20(30)13-29-21-18(4-3-9-26-21)10-19(23(29)32)22(31)27-12-17-7-5-16(11-25)6-8-17;1-16(2)8-18(9-16)12(20)7-19-13-10(4-3-5-17-13)6-11(14(19)21)15(22)23;9-5-7-1-2-8(6-10)4-3-7/h3-10H,12-15H2,1-2H3,(H,27,31);3-6H,7-9H2,1-2H3,(H,22,23);1-4H,5,9H2
InChIKeyBBZGKDSFEQLOKQ-UHFFFAOYSA-N
MW876.98 g/mol
LogP4.05
Rot. Bonds9

About 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid

4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 157301765) has the molecular formula C48H48N10O7 and a molecular weight of 876.98 g/mol. Its IUPAC name is 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID157301765
Molecular FormulaC48H48N10O7
Molecular Weight876.98 g/mol
Exact Mass876.37
IUPAC Name4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(C#N)cc3)cc3cccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)O)cc3cccnc32)C1.N#Cc1ccc(CN)cc1
InChIInChI=1S/C24H23N5O3.C16H17N3O4.C8H8N2/c1-24(2)14-28(15-24)20(30)13-29-21-18(4-3-9-26-21)10-19(23(29)32)22(31)27-12-17-7-5-16(11-25)6-8-17;1-16(2)8-18(9-16)12(20)7-19-13-10(4-3-5-17-13)6-11(14(19)21)15(22)23;9-5-7-1-2-8(6-10)4-3-7/h3-10H,12-15H2,1-2H3,(H,27,31);3-6H,7-9H2,1-2H3,(H,22,23);1-4H,5,9H2
InChIKeyBBZGKDSFEQLOKQ-UHFFFAOYSA-N
XLogP4.05
TPSA250.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid (CID 157301765) is 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(C#N)cc3)cc3cccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)O)cc3cccnc32)C1.N#Cc1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is BBZGKDSFEQLOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3.C16H17N3O4.C8H8N2/c1-24(2)14-28(15-24)20(30)13-29-21-18(4-3-9-26-21)10-19(23(29)32)22(31)27-12-17-7-5-16(11-25)6-8-17;1-16(2)8-18(9-16)12(20)7-19-13-10(4-3-5-17-13)6-11(14(19)21)15(22)23;9-5-7-1-2-8(6-10)4-3-7/h3-10H,12-15H2,1-2H3,(H,27,31);3-6H,7-9H2,1-2H3,(H,22,23);1-4H,5,9H2.
What are the key properties of 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid?
4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 876.98 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 157301765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).