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

C29H37N3O4 — CID 93144858

IUPAC(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccccc2)COC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C29H37N3O4/c1-21-10-8-9-13-23(21)27(35)32-24(26(34)30-19-22-11-6-5-7-12-22)20-36-29(32)14-16-31(17-15-29)25(33)18-28(2,3)4/h5-13,24H,14-20H2,1-4H3,(H,30,34)/t24-/m0/s1
InChIKeyDANWHAFBBRBVSJ-DEOSSOPVSA-N
MW491.63 g/mol
LogP3.91
Rot. Bonds5

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

(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93144858) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID93144858
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccccc2)COC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C29H37N3O4/c1-21-10-8-9-13-23(21)27(35)32-24(26(34)30-19-22-11-6-5-7-12-22)20-36-29(32)14-16-31(17-15-29)25(33)18-28(2,3)4/h5-13,24H,14-20H2,1-4H3,(H,30,34)/t24-/m0/s1
InChIKeyDANWHAFBBRBVSJ-DEOSSOPVSA-N
XLogP3.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 83279484
(3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137751
3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 71955196
(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138647
(3R)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138648
(3R)-N-benzyl-4-(4-methoxybenzoyl)-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137078
8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821032
N-benzyl-8-(2,2-dimethylpropanoyl)-4-(furan-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71954888
(3R)-4-benzoyl-8-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137292
N-benzyl-8-(2,2-dimethylpropanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955293
(3R)-8-(3,4-dimethoxybenzoyl)-4-(2-methylbenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421053
(3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138070

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93144858) is (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccccc2)COC12CCN(C(=O)CC(C)(C)C)CC2.
What is the InChIKey of (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is DANWHAFBBRBVSJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-21-10-8-9-13-23(21)27(35)32-24(26(34)30-19-22-11-6-5-7-12-22)20-36-29(32)14-16-31(17-15-29)25(33)18-28(2,3)4/h5-13,24H,14-20H2,1-4H3,(H,30,34)/t24-/m0/s1.
What are the key properties of (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93144858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).