(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

C16H21N3O3 — CID 97260691

IUPAC(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCN1CC[C@@H]2CCN(C(=O)Nc3ccc4c(c3)OCO4)[C@@H]2C1
InChIInChI=1S/C16H21N3O3/c1-18-6-4-11-5-7-19(13(11)9-18)16(20)17-12-2-3-14-15(8-12)22-10-21-14/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,17,20)/t11-,13-/m1/s1
InChIKeyRRQZLQGGVKCGNC-DGCLKSJQSA-N
MW303.36 g/mol
LogP1.97
Rot. Bonds1

About (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (PubChem CID 97260691) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
PubChem CID97260691
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCN1CC[C@@H]2CCN(C(=O)Nc3ccc4c(c3)OCO4)[C@@H]2C1
InChIInChI=1S/C16H21N3O3/c1-18-6-4-11-5-7-19(13(11)9-18)16(20)17-12-2-3-14-15(8-12)22-10-21-14/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,17,20)/t11-,13-/m1/s1
InChIKeyRRQZLQGGVKCGNC-DGCLKSJQSA-N
XLogP1.97
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide with MolForge

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Related Compounds

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(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The IUPAC name of (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (CID 97260691) is (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The canonical SMILES for (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is CN1CC[C@@H]2CCN(C(=O)Nc3ccc4c(c3)OCO4)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The InChIKey is RRQZLQGGVKCGNC-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18-6-4-11-5-7-19(13(11)9-18)16(20)17-12-2-3-14-15(8-12)22-10-21-14/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,17,20)/t11-,13-/m1/s1.
What are the key properties of (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is sourced from PubChem (CID 97260691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).