(7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

C21H33N3O — CID 124856842

IUPAC(7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCOc1ccc([C@@H]2[C@H](CN[C@H]3CCN4CCC[C@@H]4C3)CCN2C)cc1
InChIInChI=1S/C21H33N3O/c1-23-12-9-17(21(23)16-5-7-20(25-2)8-6-16)15-22-18-10-13-24-11-3-4-19(24)14-18/h5-8,17-19,21-22H,3-4,9-15H2,1-2H3/t17-,18-,19+,21+/m0/s1
InChIKeyTVPTYXXBEDNAAS-CTAFRAEOSA-N
MW343.51 g/mol
LogP2.90
Rot. Bonds5

About (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

(7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (PubChem CID 124856842) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.

Molecular Properties

Compound Name(7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
PubChem CID124856842
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCOc1ccc([C@@H]2[C@H](CN[C@H]3CCN4CCC[C@@H]4C3)CCN2C)cc1
InChIInChI=1S/C21H33N3O/c1-23-12-9-17(21(23)16-5-7-20(25-2)8-6-16)15-22-18-10-13-24-11-3-4-19(24)14-18/h5-8,17-19,21-22H,3-4,9-15H2,1-2H3/t17-,18-,19+,21+/m0/s1
InChIKeyTVPTYXXBEDNAAS-CTAFRAEOSA-N
XLogP2.90
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-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

[(2S,3R)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 91647555
N-[2-(2-methoxyphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103847588
N-[(2,3-dimethoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728549
1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea
CID 75371863
(7R,8aS)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 129421879
(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 97066612
4-chloro-5-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methylamino]-2-methylpyridazin-3-one
CID 133315934
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-methylbutane-1-sulfonamide
CID 86959910
N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]piperidine-4-carboxamide
CID 124687962
tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate
CID 97341204
2-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 86955004

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The IUPAC name of (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (CID 124856842) is (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.
What is the SMILES notation for (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The canonical SMILES for (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is COc1ccc([C@@H]2[C@H](CN[C@H]3CCN4CCC[C@@H]4C3)CCN2C)cc1.
What is the InChIKey of (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The InChIKey is TVPTYXXBEDNAAS-CTAFRAEOSA-N. The full InChI is InChI=1S/C21H33N3O/c1-23-12-9-17(21(23)16-5-7-20(25-2)8-6-16)15-22-18-10-13-24-11-3-4-19(24)14-18/h5-8,17-19,21-22H,3-4,9-15H2,1-2H3/t17-,18-,19+,21+/m0/s1.
What are the key properties of (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
(7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine has a molecular weight of 343.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is sourced from PubChem (CID 124856842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).