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

C29H35N3O6 — CID 93137987

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

(3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137987) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is (3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137987
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: (3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NC[C@@H]2CCCO2)N3C(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H35N3O6/c1-20-5-7-22(8-6-20)28(35)32-25(26(33)30-18-24-4-3-17-37-24)19-38-29(32)13-15-31(16-14-29)27(34)21-9-11-23(36-2)12-10-21/h5-12,24-25H,3-4,13-19H2,1-2H3,(H,30,33)/t24-,25-/m0/s1
• InChIKey: KJIJYPGOZMFXAC-DQEYMECFSA-N
• XLogP: 2.77
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137987) is (3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NC[C@@H]2CCCO2)N3C(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is KJIJYPGOZMFXAC-DQEYMECFSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-20-5-7-22(8-6-20)28(35)32-25(26(33)30-18-24-4-3-17-37-24)19-38-29(32)13-15-31(16-14-29)27(34)21-9-11-23(36-2)12-10-21/h5-12,24-25H,3-4,13-19H2,1-2H3,(H,30,33)/t24-,25-/m0/s1.

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

(3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).