(3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C36H48ClN5O5 — CID 91058065

About (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-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-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91058065) has the molecular formula C36H48ClN5O5 and a molecular weight of 666.26 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-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-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• PubChem CID: 91058065
• Molecular Formula: C36H48ClN5O5
• Molecular Weight: 666.26 g/mol
• Exact Mass: 665.33
• IUPAC Name: (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• SMILES: CC1(C)CCN(C2CCN([C@]3(CC=O)C[C@H](N4CCc5ccccc5NC4=O)CCN3C(=O)OCc3ccc(O)c(Cl)c3)CC2)CC1
• InChI: InChI=1S/C36H48ClN5O5/c1-35(2)13-20-39(21-14-35)28-10-16-40(17-11-28)36(15-22-43)24-29(41-18-9-27-5-3-4-6-31(27)38-33(41)45)12-19-42(36)34(46)47-25-26-7-8-32(44)30(37)23-26/h3-8,22-23,28-29,44H,9-21,24-25H2,1-2H3,(H,38,45)/t29-,36+/m1/s1
• InChIKey: GZANZJKFSOQGKA-ZADIWHOSSA-N
• XLogP: 6.11
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.26
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4,4-dimethylpiperidin-1-yl)piperidin-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-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 91058065) is (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-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-(4,4-dimethylpiperidin-1-yl)piperidin-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-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is CC1(C)CCN(C2CCN([C@]3(CC=O)C[C@H](N4CCc5ccccc5NC4=O)CCN3C(=O)OCc3ccc(O)c(Cl)c3)CC2)CC1.

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

The InChIKey is GZANZJKFSOQGKA-ZADIWHOSSA-N. The full InChI is InChI=1S/C36H48ClN5O5/c1-35(2)13-20-39(21-14-35)28-10-16-40(17-11-28)36(15-22-43)24-29(41-18-9-27-5-3-4-6-31(27)38-33(41)45)12-19-42(36)34(46)47-25-26-7-8-32(44)30(37)23-26/h3-8,22-23,28-29,44H,9-21,24-25H2,1-2H3,(H,38,45)/t29-,36+/m1/s1.

What are the key properties of (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-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-(4,4-dimethylpiperidin-1-yl)piperidin-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 666.26 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-hydroxyphenyl)methyl (2R,4R)-2-[4-(4,4-dimethylpiperidin-1-yl)piperidin-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 91058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).