5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C42H45N3O3 — CID 19055134

About 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055134) has the molecular formula C42H45N3O3 and a molecular weight of 639.84 g/mol. Its IUPAC name is 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19055134
• Molecular Formula: C42H45N3O3
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.35
• IUPAC Name: 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C42H45N3O3/c1-29-18-20-30(21-19-29)40-39-35(26-41(2,3)27-37(39)46)43-34-16-10-11-17-36(34)45(40)28-38(47)44-24-22-33(23-25-44)42(48,31-12-6-4-7-13-31)32-14-8-5-9-15-32/h4-21,33,40,43,48H,22-28H2,1-3H3
• InChIKey: DCJUIIDDGQKSEQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055134) is 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.

What is the InChIKey of 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is DCJUIIDDGQKSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O3/c1-29-18-20-30(21-19-29)40-39-35(26-41(2,3)27-37(39)46)43-34-16-10-11-17-36(34)45(40)28-38(47)44-24-22-33(23-25-44)42(48,31-12-6-4-7-13-31)32-14-8-5-9-15-32/h4-21,33,40,43,48H,22-28H2,1-3H3.

What are the key properties of 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 639.84 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).