(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C27H30N4O3 — CID 124961420

IUPAC(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCC[C@]4(CC3)CN(Cc3ccccc3)C(=O)O4)c2)n1
InChIInChI=1S/C27H30N4O3/c1-20-16-21(2)31(28-20)24-11-6-10-23(17-24)25(32)29-14-7-12-27(13-15-29)19-30(26(33)34-27)18-22-8-4-3-5-9-22/h3-6,8-11,16-17H,7,12-15,18-19H2,1-2H3/t27-/m0/s1
InChIKeyHBKSBDBSMJHYLV-MHZLTWQESA-N
MW458.56 g/mol
LogP4.51
Rot. Bonds4

About (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 124961420) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID124961420
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCC[C@]4(CC3)CN(Cc3ccccc3)C(=O)O4)c2)n1
InChIInChI=1S/C27H30N4O3/c1-20-16-21(2)31(28-20)24-11-6-10-23(17-24)25(32)29-14-7-12-27(13-15-29)19-30(26(33)34-27)18-22-8-4-3-5-9-22/h3-6,8-11,16-17H,7,12-15,18-19H2,1-2H3/t27-/m0/s1
InChIKeyHBKSBDBSMJHYLV-MHZLTWQESA-N
XLogP4.51
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 110151048
3-(2-phenylethyl)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110076363
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 129454495
8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902134
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 87197789
9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151259
(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95723493
8-(6-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729484
(6R)-4-benzyl-10-(4-chlorobenzoyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 125015862

Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 124961420) is (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1cc(C)n(-c2cccc(C(=O)N3CCC[C@]4(CC3)CN(Cc3ccccc3)C(=O)O4)c2)n1.
What is the InChIKey of (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is HBKSBDBSMJHYLV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N4O3/c1-20-16-21(2)31(28-20)24-11-6-10-23(17-24)25(32)29-14-7-12-27(13-15-29)19-30(26(33)34-27)18-22-8-4-3-5-9-22/h3-6,8-11,16-17H,7,12-15,18-19H2,1-2H3/t27-/m0/s1.
What are the key properties of (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 458.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 124961420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).