(3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C33H42ClN5O6 — CID 91595698

About (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

(3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91595698) has the molecular formula C33H42ClN5O6 and a molecular weight of 640.18 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• PubChem CID: 91595698
• Molecular Formula: C33H42ClN5O6
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.28
• IUPAC Name: (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• SMILES: O=CC[C@@]1(N2CCC(N3CCOCC3)CC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(O)c(Cl)c1
• InChI: InChI=1S/C33H42ClN5O6/c34-28-21-24(5-6-30(28)41)23-45-32(43)39-15-10-27(38-14-7-25-3-1-2-4-29(25)35-31(38)42)22-33(39,11-18-40)37-12-8-26(9-13-37)36-16-19-44-20-17-36/h1-6,18,21,26-27,41H,7-17,19-20,22-23H2,(H,35,42)/t27-,33+/m1/s1
• InChIKey: GQZQCFWZWICIKD-SYBRLPANSA-N
• XLogP: 4.32
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The IUPAC name of (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 91595698) is (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

What is the SMILES notation for (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The canonical SMILES for (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is O=CC[C@@]1(N2CCC(N3CCOCC3)CC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(O)c(Cl)c1.

What is the InChIKey of (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The InChIKey is GQZQCFWZWICIKD-SYBRLPANSA-N. The full InChI is InChI=1S/C33H42ClN5O6/c34-28-21-24(5-6-30(28)41)23-45-32(43)39-15-10-27(38-14-7-25-3-1-2-4-29(25)35-31(38)42)22-33(39,11-18-40)37-12-8-26(9-13-37)36-16-19-44-20-17-36/h1-6,18,21,26-27,41H,7-17,19-20,22-23H2,(H,35,42)/t27-,33+/m1/s1.

What are the key properties of (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

(3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 640.18 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91595698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).