N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C42H41N5O5S — CID 121276531

About N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 121276531) has the molecular formula C42H41N5O5S and a molecular weight of 727.89 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 121276531
• Molecular Formula: C42H41N5O5S
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.28
• IUPAC Name: N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5CO)sc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C42H41N5O5S/c1-26-20-33(38(43-22-26)46-24-42(25-46)15-18-52-19-16-42)39(49)44-31-12-10-28(11-13-31)41(51)47-17-14-29-21-35(53-37(29)32-8-3-4-9-34(32)47)40(50)45-36-27(2)6-5-7-30(36)23-48/h3-13,20-22,48H,14-19,23-25H2,1-2H3,(H,44,49)(H,45,50)
• InChIKey: NCKPEVLZFUULCZ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 121276531) is N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5CO)sc4-c4ccccc43)cc2)c1.

What is the InChIKey of N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is NCKPEVLZFUULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N5O5S/c1-26-20-33(38(43-22-26)46-24-42(25-46)15-18-52-19-16-42)39(49)44-31-12-10-28(11-13-31)41(51)47-17-14-29-21-35(53-37(29)32-8-3-4-9-34(32)47)40(50)45-36-27(2)6-5-7-30(36)23-48/h3-13,20-22,48H,14-19,23-25H2,1-2H3,(H,44,49)(H,45,50).

What are the key properties of N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 727.89 g/mol, XLogP of 7.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 121276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).