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

C16H27N5 — CID 97460070

IUPAC1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCc1cnc(N2CC[C@H]3[C@H](C[C@@H](CN(C)C)N3C)C2)nc1
InChIInChI=1S/C16H27N5/c1-12-8-17-16(18-9-12)21-6-5-15-13(10-21)7-14(20(15)4)11-19(2)3/h8-9,13-15H,5-7,10-11H2,1-4H3/t13-,14+,15+/m1/s1
InChIKeyFWBKCJXYNHBONW-ILXRZTDVSA-N
MW289.43 g/mol
LogP1.25
Rot. Bonds3

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

1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (PubChem CID 97460070) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-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)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
PubChem CID97460070
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCc1cnc(N2CC[C@H]3[C@H](C[C@@H](CN(C)C)N3C)C2)nc1
InChIInChI=1S/C16H27N5/c1-12-8-17-16(18-9-12)21-6-5-15-13(10-21)7-14(20(15)4)11-19(2)3/h8-9,13-15H,5-7,10-11H2,1-4H3/t13-,14+,15+/m1/s1
InChIKeyFWBKCJXYNHBONW-ILXRZTDVSA-N
XLogP1.25
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-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)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (CID 97460070) is 1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-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)-1-methyl-5-(5-methylpyrimidin-2-yl)-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)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is Cc1cnc(N2CC[C@H]3[C@H](C[C@@H](CN(C)C)N3C)C2)nc1.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is FWBKCJXYNHBONW-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H27N5/c1-12-8-17-16(18-9-12)21-6-5-15-13(10-21)7-14(20(15)4)11-19(2)3/h8-9,13-15H,5-7,10-11H2,1-4H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 289.43 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97460070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).