N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide

About N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 174350399) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID	174350399
Molecular Formula	C35H42N6O4
Molecular Weight	610.76 g/mol
Exact Mass	610.33
IUPAC Name	N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide
SMILES	C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1cc(COC)cc(OC)c1)c(=O)n2CCCN1CCN(C)CC1
InChI	InChI=1S/C35H42N6O4/c1-6-33(42)37-30-10-7-9-24(2)34(30)38-32-21-31-27(22-36-32)20-29(26-17-25(23-44-4)18-28(19-26)45-5)35(43)41(31)12-8-11-40-15-13-39(3)14-16-40/h6-7,9-10,17-22H,1,8,11-16,23H2,2-5H3,(H,36,38)(H,37,42)
InChIKey	RBAVLCXSUCXIKL-UHFFFAOYSA-N
XLogP	5.03
TPSA	100.96 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide (CID 174350399) is N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1cc(COC)cc(OC)c1)c(=O)n2CCCN1CCN(C)CC1.

What is the InChIKey of N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is RBAVLCXSUCXIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-6-33(42)37-30-10-7-9-24(2)34(30)38-32-21-31-27(22-36-32)20-29(26-17-25(23-44-4)18-28(19-26)45-5)35(43)41(31)12-8-11-40-15-13-39(3)14-16-40/h6-7,9-10,17-22H,1,8,11-16,23H2,2-5H3,(H,36,38)(H,37,42).

What are the key properties of N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 610.76 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[3-methoxy-5-(methoxymethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 174350399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).