(3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide

C18H27N3O3 — CID 146103672

IUPAC(3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide
SMILESCc1cc(NC(=O)N2C[C@]3(CO)CCCC[C@]3(CO)C2)cc(C)n1
InChIInChI=1S/C18H27N3O3/c1-13-7-15(8-14(2)19-13)20-16(24)21-9-17(11-22)5-3-4-6-18(17,10-21)12-23/h7-8,22-23H,3-6,9-12H2,1-2H3,(H,19,20,24)/t17-,18+
InChIKeyGIMIMDYBCXHVAE-HDICACEKSA-N
MW333.43 g/mol
LogP2.08
Rot. Bonds3

About (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide

(3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide (PubChem CID 146103672) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide
PubChem CID146103672
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide
SMILESCc1cc(NC(=O)N2C[C@]3(CO)CCCC[C@]3(CO)C2)cc(C)n1
InChIInChI=1S/C18H27N3O3/c1-13-7-15(8-14(2)19-13)20-16(24)21-9-17(11-22)5-3-4-6-18(17,10-21)12-23/h7-8,22-23H,3-6,9-12H2,1-2H3,(H,19,20,24)/t17-,18+
InChIKeyGIMIMDYBCXHVAE-HDICACEKSA-N
XLogP2.08
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide (CID 146103672) is (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide is Cc1cc(NC(=O)N2C[C@]3(CO)CCCC[C@]3(CO)C2)cc(C)n1.
What is the InChIKey of (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide?
The InChIKey is GIMIMDYBCXHVAE-HDICACEKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-7-15(8-14(2)19-13)20-16(24)21-9-17(11-22)5-3-4-6-18(17,10-21)12-23/h7-8,22-23H,3-6,9-12H2,1-2H3,(H,19,20,24)/t17-,18+.
What are the key properties of (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide?
(3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-(2,6-dimethyl-4-pyridinyl)-3a,7a-bis(hydroxymethyl)-1,3,4,5,6,7-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 146103672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).