(3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C26H29Cl2N3O4 — CID 93137867

About (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137867) has the molecular formula C26H29Cl2N3O4 and a molecular weight of 518.44 g/mol. Its IUPAC name is (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137867
• Molecular Formula: C26H29Cl2N3O4
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.15
• IUPAC Name: (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: CCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)N1C(=O)c1ccccc1C
• InChI: InChI=1S/C26H29Cl2N3O4/c1-3-12-29-23(32)22-16-35-26(31(22)25(34)19-7-5-4-6-17(19)2)10-13-30(14-11-26)24(33)18-8-9-20(27)21(28)15-18/h4-9,15,22H,3,10-14,16H2,1-2H3,(H,29,32)/t22-/m0/s1
• InChIKey: UBMQENCBXZVBTC-QFIPXVFZSA-N
• XLogP: 4.30
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137867) is (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)N1C(=O)c1ccccc1C.

What is the InChIKey of (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is UBMQENCBXZVBTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29Cl2N3O4/c1-3-12-29-23(32)22-16-35-26(31(22)25(34)19-7-5-4-6-17(19)2)10-13-30(14-11-26)24(33)18-8-9-20(27)21(28)15-18/h4-9,15,22H,3,10-14,16H2,1-2H3,(H,29,32)/t22-/m0/s1.

What are the key properties of (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 518.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).