1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione

C41H49ClN4O5 — CID 71070136

About 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione

1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 71070136) has the molecular formula C41H49ClN4O5 and a molecular weight of 713.32 g/mol. Its IUPAC name is 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 71070136
• Molecular Formula: C41H49ClN4O5
• Molecular Weight: 713.32 g/mol
• Exact Mass: 712.34
• IUPAC Name: 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)N1CCC(N3CCCC3)CC1)C2c1ccc(OCc2ccccc2)cc1Cl
• InChI: InChI=1S/C41H49ClN4O5/c1-41(2)24-32-38(35(48)25-41)40(30-14-13-29(23-31(30)42)51-26-27-9-4-3-5-10-27)46(33-11-8-12-34(47)39(33)43-32)37(50)16-15-36(49)45-21-17-28(18-22-45)44-19-6-7-20-44/h3-5,9-11,13-14,23,28,40,43,47H,6-8,12,15-22,24-26H2,1-2H3
• InChIKey: HXVBYBIHVJHBCN-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.32
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 71070136) is 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione is CC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)N1CCC(N3CCCC3)CC1)C2c1ccc(OCc2ccccc2)cc1Cl.

What is the InChIKey of 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is HXVBYBIHVJHBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN4O5/c1-41(2)24-32-38(35(48)25-41)40(30-14-13-29(23-31(30)42)51-26-27-9-4-3-5-10-27)46(33-11-8-12-34(47)39(33)43-32)37(50)16-15-36(49)45-21-17-28(18-22-45)44-19-6-7-20-44/h3-5,9-11,13-14,23,28,40,43,47H,6-8,12,15-22,24-26H2,1-2H3.

What are the key properties of 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione?

1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 713.32 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 71070136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).