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

C19H29N3O2 — CID 97460068

IUPAC1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1C[C@@H]2CN(Cc3ccc4c(c3)OCO4)CC[C@@H]2N1C
InChIInChI=1S/C19H29N3O2/c1-20(2)12-16-9-15-11-22(7-6-17(15)21(16)3)10-14-4-5-18-19(8-14)24-13-23-18/h4-5,8,15-17H,6-7,9-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyPRPUCNSSSSMCOO-IKGGRYGDSA-N
MW331.46 g/mol
LogP1.87
Rot. Bonds4

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

1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (PubChem CID 97460068) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
PubChem CID97460068
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1C[C@@H]2CN(Cc3ccc4c(c3)OCO4)CC[C@@H]2N1C
InChIInChI=1S/C19H29N3O2/c1-20(2)12-16-9-15-11-22(7-6-17(15)21(16)3)10-14-4-5-18-19(8-14)24-13-23-18/h4-5,8,15-17H,6-7,9-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyPRPUCNSSSSMCOO-IKGGRYGDSA-N
XLogP1.87
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97388831
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 118752966
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 63256117
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
4-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135436
(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26398906
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
(2R,3aR,6aR)-1-acetyl-5-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458086
[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366904

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (CID 97460068) is 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1C[C@@H]2CN(Cc3ccc4c(c3)OCO4)CC[C@@H]2N1C.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is PRPUCNSSSSMCOO-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20(2)12-16-9-15-11-22(7-6-17(15)21(16)3)10-14-4-5-18-19(8-14)24-13-23-18/h4-5,8,15-17H,6-7,9-13H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 331.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97460068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).