(3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C28H36N4O5 — CID 93138103

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

(3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138103) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is (3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93138103
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: (3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCCN(C)C)N3C(=O)c2ccccc2C)c1
• InChI: InChI=1S/C28H36N4O5/c1-20-8-5-6-11-23(20)27(35)32-24(25(33)29-14-17-30(2)3)19-37-28(32)12-15-31(16-13-28)26(34)21-9-7-10-22(18-21)36-4/h5-11,18,24H,12-17,19H2,1-4H3,(H,29,33)/t24-/m0/s1
• InChIKey: HYXUNWPEAZHSMH-DEOSSOPVSA-N
• XLogP: 2.15
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138103) is (3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCCN(C)C)N3C(=O)c2ccccc2C)c1.

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

The InChIKey is HYXUNWPEAZHSMH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-20-8-5-6-11-23(20)27(35)32-24(25(33)29-14-17-30(2)3)19-37-28(32)12-15-31(16-13-28)26(34)21-9-7-10-22(18-21)36-4/h5-11,18,24H,12-17,19H2,1-4H3,(H,29,33)/t24-/m0/s1.

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

(3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).