(3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C18H27N3O3 — CID 131689602

IUPAC(3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1
InChIInChI=1S/C18H27N3O3/c1-20(2)16(22)14-9-13-10-21(8-5-15(13)24-11-14)17(23)18(12-19)6-3-4-7-18/h13-15H,3-11H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyAPTNQSNUOSKZTO-SOUVJXGZSA-N
MW333.43 g/mol
LogP1.41
Rot. Bonds2

About (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 131689602) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID131689602
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1
InChIInChI=1S/C18H27N3O3/c1-20(2)16(22)14-9-13-10-21(8-5-15(13)24-11-14)17(23)18(12-19)6-3-4-7-18/h13-15H,3-11H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyAPTNQSNUOSKZTO-SOUVJXGZSA-N
XLogP1.41
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 131686382
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
CID 60718273
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbonitrile
CID 81199752
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
CID 78994544
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
methyl 1-(1-cyanocyclopentanecarbonyl)piperidine-4-carboxylate
CID 60718203
methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
CID 115534455
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexane-1-carbonitrile
CID 79079811
1-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile
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1-(piperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 51073773
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbonitrile
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1-(3-methoxypyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 131689602) is (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1.
What is the InChIKey of (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is APTNQSNUOSKZTO-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-20(2)16(22)14-9-13-10-21(8-5-15(13)24-11-14)17(23)18(12-19)6-3-4-7-18/h13-15H,3-11H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 131689602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).