N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide

C31H34ClN5O3 — CID 24956693

IUPACN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C31H34ClN5O3/c1-21-7-8-26(35-30(38)22-4-2-5-24(32)16-22)18-27(21)28-17-23-20-34-25(6-3-9-33)19-29(23)37(31(28)39)11-10-36-12-14-40-15-13-36/h2,4-5,7-8,16-20H,3,6,9-15,33H2,1H3,(H,35,38)
InChIKeyDLPKUUYXCSTULV-UHFFFAOYSA-N
MW560.10 g/mol
LogP4.50
Rot. Bonds9

About N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide

N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide (PubChem CID 24956693) has the molecular formula C31H34ClN5O3 and a molecular weight of 560.10 g/mol. Its IUPAC name is N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide
PubChem CID24956693
Molecular FormulaC31H34ClN5O3
Molecular Weight560.10 g/mol
Exact Mass559.24
IUPAC NameN-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C31H34ClN5O3/c1-21-7-8-26(35-30(38)22-4-2-5-24(32)16-22)18-27(21)28-17-23-20-34-25(6-3-9-33)19-29(23)37(31(28)39)11-10-36-12-14-40-15-13-36/h2,4-5,7-8,16-20H,3,6,9-15,33H2,1H3,(H,35,38)
InChIKeyDLPKUUYXCSTULV-UHFFFAOYSA-N
XLogP4.50
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.10
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide (CID 24956693) is N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide is Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1-c1cc2cnc(CCCN)cc2n(CCN2CCOCC2)c1=O.
What is the InChIKey of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide?
The InChIKey is DLPKUUYXCSTULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3/c1-21-7-8-26(35-30(38)22-4-2-5-24(32)16-22)18-27(21)28-17-23-20-34-25(6-3-9-33)19-29(23)37(31(28)39)11-10-36-12-14-40-15-13-36/h2,4-5,7-8,16-20H,3,6,9-15,33H2,1H3,(H,35,38).
What are the key properties of N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide?
N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide has a molecular weight of 560.10 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide is sourced from PubChem (CID 24956693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).