(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one

C21H31N3O3 — CID 93145633

IUPAC(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@H](C)NC12CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C21H31N3O3/c1-5-15(2)14-24-19(25)16(3)22-21(24)10-12-23(13-11-21)20(26)17-6-8-18(27-4)9-7-17/h6-9,15-16,22H,5,10-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyYJRUIMRVUZOOCW-HOTGVXAUSA-N
MW373.50 g/mol
LogP2.49
Rot. Bonds5

About (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145633) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145633
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@H](C)NC12CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C21H31N3O3/c1-5-15(2)14-24-19(25)16(3)22-21(24)10-12-23(13-11-21)20(26)17-6-8-18(27-4)9-7-17/h6-9,15-16,22H,5,10-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyYJRUIMRVUZOOCW-HOTGVXAUSA-N
XLogP2.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzyl-4-cyclopropyl-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145714
2-(4-methoxyphenyl)-5-methyl-3-(2-methylbutyl)imidazolidin-4-one
CID 83252895
(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478695
N-butan-2-yl-4-(4-fluorobenzoyl)-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955960
(3R)-4-benzoyl-N-[(2R)-butan-2-yl]-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478128
8-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823704
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(2R)-4-[(2R)-butan-2-yl]-8-(4-chlorobenzoyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93144745
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131649897
[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 170231670
9-(4-methoxybenzoyl)-4,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 134070740

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145633) is (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)CN1C(=O)[C@H](C)NC12CCN(C(=O)c1ccc(OC)cc1)CC2.
What is the InChIKey of (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is YJRUIMRVUZOOCW-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-15(2)14-24-19(25)16(3)22-21(24)10-12-23(13-11-21)20(26)17-6-8-18(27-4)9-7-17/h6-9,15-16,22H,5,10-14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 373.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).