(3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C30H32N4O4 — CID 93137595

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

(3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137595) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is (3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137595
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: (3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCc2ccccn2)N3C(=O)c2cccc(C)c2)c1
• InChI: InChI=1S/C30H32N4O4/c1-21-7-5-9-23(17-21)28(36)33-15-12-30(13-16-33)34(29(37)24-10-6-8-22(2)18-24)26(20-38-30)27(35)32-19-25-11-3-4-14-31-25/h3-11,14,17-18,26H,12-13,15-16,19-20H2,1-2H3,(H,32,35)/t26-/m0/s1
• InChIKey: ZONAZICLIODKAW-SANMLTNESA-N
• XLogP: 3.49
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137595) is (3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCc2ccccn2)N3C(=O)c2cccc(C)c2)c1.

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

The InChIKey is ZONAZICLIODKAW-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N4O4/c1-21-7-5-9-23(17-21)28(36)33-15-12-30(13-16-33)34(29(37)24-10-6-8-22(2)18-24)26(20-38-30)27(35)32-19-25-11-3-4-14-31-25/h3-11,14,17-18,26H,12-13,15-16,19-20H2,1-2H3,(H,32,35)/t26-/m0/s1.

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

(3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).