2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid

C37H41N5O4 — CID 175464225

IUPAC2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid
SMILESCNCc1cnc2c(NC3(COc4ccc5c(c4)OCCC5N(C)CC(=O)O)C=CC=C(c4ccccc4C)C3C)nccc2c1
InChIInChI=1S/C37H41N5O4/c1-24-8-5-6-9-29(24)30-10-7-15-37(25(30)2,41-36-35-27(13-16-39-36)18-26(20-38-3)21-40-35)23-46-28-11-12-31-32(42(4)22-34(43)44)14-17-45-33(31)19-28/h5-13,15-16,18-19,21,25,32,38H,14,17,20,22-23H2,1-4H3,(H,39,41)(H,43,44)
InChIKeyHWHUESPCNSEPAC-UHFFFAOYSA-N
MW619.77 g/mol
LogP6.02
Rot. Bonds11

About 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid

2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid (PubChem CID 175464225) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid
PubChem CID175464225
Molecular FormulaC37H41N5O4
Molecular Weight619.77 g/mol
Exact Mass619.32
IUPAC Name2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid
SMILESCNCc1cnc2c(NC3(COc4ccc5c(c4)OCCC5N(C)CC(=O)O)C=CC=C(c4ccccc4C)C3C)nccc2c1
InChIInChI=1S/C37H41N5O4/c1-24-8-5-6-9-29(24)30-10-7-15-37(25(30)2,41-36-35-27(13-16-39-36)18-26(20-38-3)21-40-35)23-46-28-11-12-31-32(42(4)22-34(43)44)14-17-45-33(31)19-28/h5-13,15-16,18-19,21,25,32,38H,14,17,20,22-23H2,1-4H3,(H,39,41)(H,43,44)
InChIKeyHWHUESPCNSEPAC-UHFFFAOYSA-N
XLogP6.02
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid (CID 175464225) is 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid is CNCc1cnc2c(NC3(COc4ccc5c(c4)OCCC5N(C)CC(=O)O)C=CC=C(c4ccccc4C)C3C)nccc2c1.
What is the InChIKey of 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid?
The InChIKey is HWHUESPCNSEPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-24-8-5-6-9-29(24)30-10-7-15-37(25(30)2,41-36-35-27(13-16-39-36)18-26(20-38-3)21-40-35)23-46-28-11-12-31-32(42(4)22-34(43)44)14-17-45-33(31)19-28/h5-13,15-16,18-19,21,25,32,38H,14,17,20,22-23H2,1-4H3,(H,39,41)(H,43,44).
What are the key properties of 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid?
2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid has a molecular weight of 619.77 g/mol, XLogP of 6.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[7-[[6-methyl-1-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]amino]acetic acid is sourced from PubChem (CID 175464225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).