N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide

C29H30ClN7O4 — CID 118135957

IUPACN-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CC(O)C4)c(-c4cnn(C)c4)cnc32)C1
InChIInChI=1S/C29H30ClN7O4/c1-17-11-35(12-17)25(39)16-37-27-22(7-23(29(37)41)28(40)32-8-18-3-5-20(30)6-4-18)26(36-14-21(38)15-36)24(10-31-27)19-9-33-34(2)13-19/h3-7,9-10,13,17,21,38H,8,11-12,14-16H2,1-2H3,(H,32,40)
InChIKeyBFTAFINIIJFTGD-UHFFFAOYSA-N
MW576.06 g/mol
LogP2.04
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135957) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135957
Molecular FormulaC29H30ClN7O4
Molecular Weight576.06 g/mol
Exact Mass575.20
IUPAC NameN-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CC(O)C4)c(-c4cnn(C)c4)cnc32)C1
InChIInChI=1S/C29H30ClN7O4/c1-17-11-35(12-17)25(39)16-37-27-22(7-23(29(37)41)28(40)32-8-18-3-5-20(30)6-4-18)26(36-14-21(38)15-36)24(10-31-27)19-9-33-34(2)13-19/h3-7,9-10,13,17,21,38H,8,11-12,14-16H2,1-2H3,(H,32,40)
InChIKeyBFTAFINIIJFTGD-UHFFFAOYSA-N
XLogP2.04
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.06
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135957) is N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide is CC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CC(O)C4)c(-c4cnn(C)c4)cnc32)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is BFTAFINIIJFTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c1-17-11-35(12-17)25(39)16-37-27-22(7-23(29(37)41)28(40)32-8-18-3-5-20(30)6-4-18)26(36-14-21(38)15-36)24(10-31-27)19-9-33-34(2)13-19/h3-7,9-10,13,17,21,38H,8,11-12,14-16H2,1-2H3,(H,32,40).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 576.06 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-(3-hydroxyazetidin-1-yl)-1-[2-(3-methylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).