2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid

C37H46N6O4 — CID 175603178

About 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid

2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid (PubChem CID 175603178) has the molecular formula C37H46N6O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid
• PubChem CID: 175603178
• Molecular Formula: C37H46N6O4
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.36
• IUPAC Name: 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid
• SMILES: Cc1ccccc1C1=CC=CC(NC(=O)CCN2CCOCC2)(Nc2nccc3cc(CN4CCCCC4CC(=O)O)cnc23)C1C
• InChI: InChI=1S/C37H46N6O4/c1-26-8-3-4-10-31(26)32-11-7-14-37(27(32)2,40-33(44)13-17-42-18-20-47-21-19-42)41-36-35-29(12-15-38-36)22-28(24-39-35)25-43-16-6-5-9-30(43)23-34(45)46/h3-4,7-8,10-12,14-15,22,24,27,30H,5-6,9,13,16-21,23,25H2,1-2H3,(H,38,41)(H,40,44)(H,45,46)
• InChIKey: DKDCOJLOXGWUND-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid (CID 175603178) is 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid is Cc1ccccc1C1=CC=CC(NC(=O)CCN2CCOCC2)(Nc2nccc3cc(CN4CCCCC4CC(=O)O)cnc23)C1C.

What is the InChIKey of 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

The InChIKey is DKDCOJLOXGWUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O4/c1-26-8-3-4-10-31(26)32-11-7-14-37(27(32)2,40-33(44)13-17-42-18-20-47-21-19-42)41-36-35-29(12-15-38-36)22-28(24-39-35)25-43-16-6-5-9-30(43)23-34(45)46/h3-4,7-8,10-12,14-15,22,24,27,30H,5-6,9,13,16-21,23,25H2,1-2H3,(H,38,41)(H,40,44)(H,45,46).

What are the key properties of 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid has a molecular weight of 638.81 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 175603178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).