(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C29H37N3O5 — CID 93138647

About (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138647) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93138647
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COc1cccc(C(=O)N2[C@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)CC(C)(C)C)CC3)c1
• InChI: InChI=1S/C29H37N3O5/c1-28(2,3)18-25(33)31-15-13-29(14-16-31)32(27(35)22-11-8-12-23(17-22)36-4)24(20-37-29)26(34)30-19-21-9-6-5-7-10-21/h5-12,17,24H,13-16,18-20H2,1-4H3,(H,30,34)/t24-/m0/s1
• InChIKey: ZZTLBNRSWYEROR-DEOSSOPVSA-N
• XLogP: 3.61
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138647) is (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COc1cccc(C(=O)N2[C@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)CC(C)(C)C)CC3)c1.

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

The InChIKey is ZZTLBNRSWYEROR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-28(2,3)18-25(33)31-15-13-29(14-16-31)32(27(35)22-11-8-12-23(17-22)36-4)24(20-37-29)26(34)30-19-21-9-6-5-7-10-21/h5-12,17,24H,13-16,18-20H2,1-4H3,(H,30,34)/t24-/m0/s1.

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

(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).