1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine

C16H26N2S — CID 80729300

IUPAC1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(CN2CCCC3CCCC32)c(C)s1
InChIInChI=1S/C16H26N2S/c1-12-14(9-15(19-12)10-17-2)11-18-8-4-6-13-5-3-7-16(13)18/h9,13,16-17H,3-8,10-11H2,1-2H3
InChIKeyDOEGSGGKIMVWTE-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.54
Rot. Bonds4

About 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine

1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine (PubChem CID 80729300) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine
PubChem CID80729300
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(CN2CCCC3CCCC32)c(C)s1
InChIInChI=1S/C16H26N2S/c1-12-14(9-15(19-12)10-17-2)11-18-8-4-6-13-5-3-7-16(13)18/h9,13,16-17H,3-8,10-11H2,1-2H3
InChIKeyDOEGSGGKIMVWTE-UHFFFAOYSA-N
XLogP3.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80721377
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80721378
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
N-methyl-1-[5-methyl-4-[(3-methylpyrrolidin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80728289
1-[5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)furan-2-yl]-N-methylmethanamine
CID 65324762
N-[[5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727521
N-[[4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80728424
1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80728998
N-methyl-1-[5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-2-yl]methanamine
CID 80728999
N-methyl-1-[5-methyl-4-[(4-propylpiperidin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80727670
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
N-methyl-1-[5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80728900

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine (CID 80729300) is 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine is CNCc1cc(CN2CCCC3CCCC32)c(C)s1.
What is the InChIKey of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine?
The InChIKey is DOEGSGGKIMVWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-12-14(9-15(19-12)10-17-2)11-18-8-4-6-13-5-3-7-16(13)18/h9,13,16-17H,3-8,10-11H2,1-2H3.
What are the key properties of 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine?
1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine has a molecular weight of 278.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 80729300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).