(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C21H22N4O3 — CID 97490769

IUPAC(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1cccc(C(=O)N2CCC[C@]3(CC(C(=O)Nc4cccnc4)=NO3)C2)c1
InChIInChI=1S/C21H22N4O3/c1-15-5-2-6-16(11-15)20(27)25-10-4-8-21(14-25)12-18(24-28-21)19(26)23-17-7-3-9-22-13-17/h2-3,5-7,9,11,13H,4,8,10,12,14H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyBETKJFRKMBEKKO-NRFANRHFSA-N
MW378.43 g/mol
LogP2.78
Rot. Bonds3

About (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 97490769) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID97490769
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1cccc(C(=O)N2CCC[C@]3(CC(C(=O)Nc4cccnc4)=NO3)C2)c1
InChIInChI=1S/C21H22N4O3/c1-15-5-2-6-16(11-15)20(27)25-10-4-8-21(14-25)12-18(24-28-21)19(26)23-17-7-3-9-22-13-17/h2-3,5-7,9,11,13H,4,8,10,12,14H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyBETKJFRKMBEKKO-NRFANRHFSA-N
XLogP2.78
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3,5-dimethylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075172
9-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075188
9-(4-ethylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131647681
formic acid;9-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155872974
9-benzoyl-N-(3-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079601
(5R)-9-N-(4-ethylphenyl)-3-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490790
9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131658547
N-pyridin-3-yl-7-(thiophene-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131663228
N-phenyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131691420
(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490813
(5R)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490864
(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490863

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 97490769) is (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is Cc1cccc(C(=O)N2CCC[C@]3(CC(C(=O)Nc4cccnc4)=NO3)C2)c1.
What is the InChIKey of (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is BETKJFRKMBEKKO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-5-2-6-16(11-15)20(27)25-10-4-8-21(14-25)12-18(24-28-21)19(26)23-17-7-3-9-22-13-17/h2-3,5-7,9,11,13H,4,8,10,12,14H2,1H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 97490769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).