(3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine

C15H25N3 — CID 148868837

IUPAC(3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine
SMILESN[C@@]12CN(CCC3C=CC=CC3)CC[C@@H]1CCN2
InChIInChI=1S/C15H25N3/c16-15-12-18(11-8-14(15)6-9-17-15)10-7-13-4-2-1-3-5-13/h1-4,13-14,17H,5-12,16H2/t13?,14-,15+/m0/s1
InChIKeyPATINBYOBGMDJO-NOYMGPGASA-N
MW247.39 g/mol
LogP1.48
Rot. Bonds3

About (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine

(3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine (PubChem CID 148868837) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine.

Molecular Properties

Compound Name(3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine
PubChem CID148868837
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine
SMILESN[C@@]12CN(CCC3C=CC=CC3)CC[C@@H]1CCN2
InChIInChI=1S/C15H25N3/c16-15-12-18(11-8-14(15)6-9-17-15)10-7-13-4-2-1-3-5-13/h1-4,13-14,17H,5-12,16H2/t13?,14-,15+/m0/s1
InChIKeyPATINBYOBGMDJO-NOYMGPGASA-N
XLogP1.48
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine with MolForge

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

Launch Full Analysis

Related Compounds

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2-(1-Propylpiperazin-2-yl)-1,3,3a,4-tetrahydroisoindole
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1,2,3,4,4a,5,5a,9a-Octahydropyrido[1,2-a]benzimidazol-8-amine
CID 68282294
2-(1-Ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole
CID 70172961
2-(1-Ethylpiperazin-2-yl)-1,3,3a,4-tetrahydroisoindole
CID 70172963
2-piperidin-1-yl-2,3,3a,7a-tetrahydro-1H-indole
CID 70205476
6-(Cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 144649808
1,2,3,5,6,6a-Hexahydroimidazo[2,1-a]isoquinoline
CID 154354723
2,3,3a,4-tetrahydro-1H-indole;piperazine
CID 162052706
1-Cyclohex-2-en-1-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681268
6-Cyclohex-2-en-1-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681956

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine?
The IUPAC name of (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine (CID 148868837) is (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine.
What is the SMILES notation for (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine?
The canonical SMILES for (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine is N[C@@]12CN(CCC3C=CC=CC3)CC[C@@H]1CCN2.
What is the InChIKey of (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine?
The InChIKey is PATINBYOBGMDJO-NOYMGPGASA-N. The full InChI is InChI=1S/C15H25N3/c16-15-12-18(11-8-14(15)6-9-17-15)10-7-13-4-2-1-3-5-13/h1-4,13-14,17H,5-12,16H2/t13?,14-,15+/m0/s1.
What are the key properties of (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine?
(3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine has a molecular weight of 247.39 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-6-(2-cyclohexa-2,4-dien-1-ylethyl)-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-c]pyridin-7a-amine is sourced from PubChem (CID 148868837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).