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

C17H29N5 — CID 97386803

IUPAC1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCCc1cnc(N2CC[C@H]3[C@H](C[C@@H](CN(C)C)N3C)C2)nc1
InChIInChI=1S/C17H29N5/c1-5-13-9-18-17(19-10-13)22-7-6-16-14(11-22)8-15(21(16)4)12-20(2)3/h9-10,14-16H,5-8,11-12H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeySQIITLDSOZGQPO-PMPSAXMXSA-N
MW303.45 g/mol
LogP1.50
Rot. Bonds4

About 1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (PubChem CID 97386803) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
PubChem CID97386803
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCCc1cnc(N2CC[C@H]3[C@H](C[C@@H](CN(C)C)N3C)C2)nc1
InChIInChI=1S/C17H29N5/c1-5-13-9-18-17(19-10-13)22-7-6-16-14(11-22)8-15(21(16)4)12-20(2)3/h9-10,14-16H,5-8,11-12H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeySQIITLDSOZGQPO-PMPSAXMXSA-N
XLogP1.50
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-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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Launch Full Analysis

Related Compounds

(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
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CID 145380179
1-(5-ethylpyrimidin-2-yl)-N-methylpiperidin-3-amine
CID 116976178
(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol
CID 66696107
(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56918896
5-ethyl-2-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
CID 25289570
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
5-ethyl-2-[4-[(1S)-1-methoxyethyl]piperidin-1-yl]pyrimidine
CID 131998372
N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-methylacetamide
CID 154582448
[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97460075
2-[4-(3,3-dimethylbutan-2-yl)piperidin-1-yl]-5-ethylpyrimidine
CID 131998942
(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171693683

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (CID 97386803) is 1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is CCc1cnc(N2CC[C@H]3[C@H](C[C@@H](CN(C)C)N3C)C2)nc1.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is SQIITLDSOZGQPO-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H29N5/c1-5-13-9-18-17(19-10-13)22-7-6-16-14(11-22)8-15(21(16)4)12-20(2)3/h9-10,14-16H,5-8,11-12H2,1-4H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-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-(5-ethylpyrimidin-2-yl)-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 303.45 g/mol, XLogP of 1.50, 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-(5-ethylpyrimidin-2-yl)-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 97386803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).