9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one

C27H26ClN3O3 — CID 131697434

IUPAC9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1c(Cl)cccc1C(=O)N1CCOC2(C1)C(=O)N(Cc1cccnc1)CC2c1ccccc1
InChIInChI=1S/C27H26ClN3O3/c1-19-22(10-5-11-24(19)28)25(32)30-13-14-34-27(18-30)23(21-8-3-2-4-9-21)17-31(26(27)33)16-20-7-6-12-29-15-20/h2-12,15,23H,13-14,16-18H2,1H3
InChIKeyNYHKNJXANQJHQM-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.08
Rot. Bonds4

About 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one

9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 131697434) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one
PubChem CID131697434
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1c(Cl)cccc1C(=O)N1CCOC2(C1)C(=O)N(Cc1cccnc1)CC2c1ccccc1
InChIInChI=1S/C27H26ClN3O3/c1-19-22(10-5-11-24(19)28)25(32)30-13-14-34-27(18-30)23(21-8-3-2-4-9-21)17-31(26(27)33)16-20-7-6-12-29-15-20/h2-12,15,23H,13-14,16-18H2,1H3
InChIKeyNYHKNJXANQJHQM-UHFFFAOYSA-N
XLogP4.08
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 155834498
9-benzyl-4-pyridin-3-yl-2-(pyridin-2-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 131672435
2-(2-cyclopropylacetyl)-9-[(4-methoxyphenyl)methyl]-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 131669901
9-[(4-fluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
CID 155863406
2-[2-(dimethylamino)ethyl]-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-phenyl-6-oxa-2,9-diazaspiro[4.5]decan-1-one
CID 131680937
2-(2-methylpyrazole-3-carbonyl)-4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 131672466
9-(3,3-difluorocyclobutanecarbonyl)-2-methyl-4-phenyl-6-oxa-2,9-diazaspiro[4.5]decan-1-one
CID 131686147
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
2-(2-methylbenzoyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679915
(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride
CID 155862206
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124893271

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one (CID 131697434) is 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one is Cc1c(Cl)cccc1C(=O)N1CCOC2(C1)C(=O)N(Cc1cccnc1)CC2c1ccccc1.
What is the InChIKey of 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is NYHKNJXANQJHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-19-22(10-5-11-24(19)28)25(32)30-13-14-34-27(18-30)23(21-8-3-2-4-9-21)17-31(26(27)33)16-20-7-6-12-29-15-20/h2-12,15,23H,13-14,16-18H2,1H3.
What are the key properties of 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one?
9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 475.98 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-2-methylbenzoyl)-4-phenyl-2-(pyridin-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 131697434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).