(3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C21H27N3O3 — CID 131689993

IUPAC(3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCC1(C(=O)N2C[C@@H]3COC[C@@H](C(=O)Nc4cccnc4)[C@@H]3C2)CC=CCC1
InChIInChI=1S/C21H27N3O3/c1-21(7-3-2-4-8-21)20(26)24-11-15-13-27-14-18(17(15)12-24)19(25)23-16-6-5-9-22-10-16/h2-3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1H3,(H,23,25)/t15-,17-,18-,21?/m1/s1
InChIKeyBSYUZXLHXVJJON-GWRCBPMCSA-N
MW369.47 g/mol
LogP2.49
Rot. Bonds3

About (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 131689993) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID131689993
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCC1(C(=O)N2C[C@@H]3COC[C@@H](C(=O)Nc4cccnc4)[C@@H]3C2)CC=CCC1
InChIInChI=1S/C21H27N3O3/c1-21(7-3-2-4-8-21)20(26)24-11-15-13-27-14-18(17(15)12-24)19(25)23-16-6-5-9-22-10-16/h2-3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1H3,(H,23,25)/t15-,17-,18-,21?/m1/s1
InChIKeyBSYUZXLHXVJJON-GWRCBPMCSA-N
XLogP2.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3aR,7R,7aR)-2-cyclopentyl-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97364670
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302
(3R,3aS,6aS)-5-(oxan-4-yl)-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
CID 97486367
trans-(1R,2R)-2-methyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 131159605
(3S,4aS,8aR)-6-acetyl-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 155876548
2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 131683370
(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141739
2-amino-N-pyridin-3-ylcyclopentane-1-carboxamide
CID 64817349
(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 166790324
(3S,3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
CID 124803531
(4R,4aR,8aR)-6-(3,3-difluorocyclobutanecarbonyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 131687927
2-methyl-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 79383379

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 131689993) is (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is CC1(C(=O)N2C[C@@H]3COC[C@@H](C(=O)Nc4cccnc4)[C@@H]3C2)CC=CCC1.
What is the InChIKey of (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is BSYUZXLHXVJJON-GWRCBPMCSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(7-3-2-4-8-21)20(26)24-11-15-13-27-14-18(17(15)12-24)19(25)23-16-6-5-9-22-10-16/h2-3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1H3,(H,23,25)/t15-,17-,18-,21?/m1/s1.
What are the key properties of (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 131689993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).