(3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine

C23H30N4O2 — CID 110224314

IUPAC(3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine
SMILESCOc1ccc(CC(C)N2C[C@@H](N)[C@H](c3cn(C)c4cnccc34)C2)cc1OC
InChIInChI=1S/C23H30N4O2/c1-15(9-16-5-6-22(28-3)23(10-16)29-4)27-13-19(20(24)14-27)18-12-26(2)21-11-25-8-7-17(18)21/h5-8,10-12,15,19-20H,9,13-14,24H2,1-4H3/t15?,19-,20+/m0/s1
InChIKeyIIYSUKUOQDVQBF-RMSVRTADSA-N
MW394.52 g/mol
LogP2.95
Rot. Bonds6

About (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine

(3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine (PubChem CID 110224314) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine
PubChem CID110224314
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine
SMILESCOc1ccc(CC(C)N2C[C@@H](N)[C@H](c3cn(C)c4cnccc34)C2)cc1OC
InChIInChI=1S/C23H30N4O2/c1-15(9-16-5-6-22(28-3)23(10-16)29-4)27-13-19(20(24)14-27)18-12-26(2)21-11-25-8-7-17(18)21/h5-8,10-12,15,19-20H,9,13-14,24H2,1-4H3/t15?,19-,20+/m0/s1
InChIKeyIIYSUKUOQDVQBF-RMSVRTADSA-N
XLogP2.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-methylpyrrolidin-3-amine
CID 103575485
(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 127021177
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]thiomorpholine
CID 30982621
1-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4-ethylpiperazine
CID 30982426
3-cyclopropyl-1-methylpyrrolo[2,3-c]pyridine;ethane
CID 167522006
1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 61350604
[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
CID 117010060
ethyl 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-4-carboxylate
CID 23960975
2-(3,4-dimethoxyphenyl)-1-(3-methyltriazol-4-yl)ethanamine
CID 114687245
2-(3,4-dimethoxyphenyl)-N-methyl-1-pyridin-3-ylethanamine
CID 60924306
[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol
CID 95854771

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine (CID 110224314) is (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine is COc1ccc(CC(C)N2C[C@@H](N)[C@H](c3cn(C)c4cnccc34)C2)cc1OC.
What is the InChIKey of (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
The InChIKey is IIYSUKUOQDVQBF-RMSVRTADSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15(9-16-5-6-22(28-3)23(10-16)29-4)27-13-19(20(24)14-27)18-12-26(2)21-11-25-8-7-17(18)21/h5-8,10-12,15,19-20H,9,13-14,24H2,1-4H3/t15?,19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine?
(3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine has a molecular weight of 394.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 110224314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).