10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

C27H30N4O3 — CID 110151048

IUPAC10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCCC4(CC3)CN(c3ccccc3)C(=O)CO4)c2)n1
InChIInChI=1S/C27H30N4O3/c1-20-16-21(2)31(28-20)24-11-6-8-22(17-24)26(33)29-14-7-12-27(13-15-29)19-30(25(32)18-34-27)23-9-4-3-5-10-23/h3-6,8-11,16-17H,7,12-15,18-19H2,1-2H3
InChIKeyQRMUJKCXDPYWRC-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.92
Rot. Bonds3

About 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (PubChem CID 110151048) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
PubChem CID110151048
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCCC4(CC3)CN(c3ccccc3)C(=O)CO4)c2)n1
InChIInChI=1S/C27H30N4O3/c1-20-16-21(2)31(28-20)24-11-6-8-22(17-24)26(33)29-14-7-12-27(13-15-29)19-30(25(32)18-34-27)23-9-4-3-5-10-23/h3-6,8-11,16-17H,7,12-15,18-19H2,1-2H3
InChIKeyQRMUJKCXDPYWRC-UHFFFAOYSA-N
XLogP3.92
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124961420
9-(3-methoxybenzoyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986041
(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 124960960
10-[3-(3-methylpyrazol-1-yl)propanoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155999641
4-(3-fluorophenyl)-10-(6-methylpyridine-3-carbonyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986326
4-(3-fluorophenyl)-10-(4-methylbenzoyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986315
(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 129454295
10-(2-methoxy-2-methylpropanoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986252
10-(1,4-dimethylpiperidine-4-carbonyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986368
8-benzoyl-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999581
4-(3-fluorophenyl)-9-(4-methylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985951
4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999610

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (CID 110151048) is 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is Cc1cc(C)n(-c2cccc(C(=O)N3CCCC4(CC3)CN(c3ccccc3)C(=O)CO4)c2)n1.
What is the InChIKey of 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The InChIKey is QRMUJKCXDPYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-20-16-21(2)31(28-20)24-11-6-8-22(17-24)26(33)29-14-7-12-27(13-15-29)19-30(25(32)18-34-27)23-9-4-3-5-10-23/h3-6,8-11,16-17H,7,12-15,18-19H2,1-2H3.
What are the key properties of 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one has a molecular weight of 458.56 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 110151048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).