(3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C27H30ClN3O5 — CID 93137342

About (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137342) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137342
• Molecular Formula: C27H30ClN3O5
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.19
• IUPAC Name: (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: O=C(NC[C@H]1CCCO1)[C@H]1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1ccccc1
• InChI: InChI=1S/C27H30ClN3O5/c28-21-9-4-8-20(16-21)25(33)30-13-11-27(12-14-30)31(26(34)19-6-2-1-3-7-19)23(18-36-27)24(32)29-17-22-10-5-15-35-22/h1-4,6-9,16,22-23H,5,10-15,17-18H2,(H,29,32)/t22-,23-/m1/s1
• InChIKey: FHBNQYJJYPUODJ-DHIUTWEWSA-N
• XLogP: 3.11
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137342) is (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NC[C@H]1CCCO1)[C@H]1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1ccccc1.

What is the InChIKey of (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is FHBNQYJJYPUODJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c28-21-9-4-8-20(16-21)25(33)30-13-11-27(12-14-30)31(26(34)19-6-2-1-3-7-19)23(18-36-27)24(32)29-17-22-10-5-15-35-22/h1-4,6-9,16,22-23H,5,10-15,17-18H2,(H,29,32)/t22-,23-/m1/s1.

What are the key properties of (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).