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

C18H28N2S — CID 80721377

IUPACN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1CN1CCCC2CCCC21
InChIInChI=1S/C18H28N2S/c1-13-15(10-17(21-13)11-19-16-7-8-16)12-20-9-3-5-14-4-2-6-18(14)20/h10,14,16,18-19H,2-9,11-12H2,1H3
InChIKeyPWDIBMJQABXKHZ-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.07
Rot. Bonds5

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

N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80721377) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
PubChem CID80721377
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC NameN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1CN1CCCC2CCCC21
InChIInChI=1S/C18H28N2S/c1-13-15(10-17(21-13)11-19-16-7-8-16)12-20-9-3-5-14-4-2-6-18(14)20/h10,14,16,18-19H,2-9,11-12H2,1H3
InChIKeyPWDIBMJQABXKHZ-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine with MolForge

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Related Compounds

1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80729300
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
N-[[4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80728424
1-[[5-[(cyclopropylamino)methyl]-2-methylthiophen-3-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 80719747
N-[[5-methyl-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]cyclopropanamine
CID 80729604
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
N-[[5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727521
N-[[4-[(3,3-dimethylmorpholin-4-yl)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80727648
N-[[5-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]thiophen-2-yl]methyl]cyclopropanamine
CID 80721416
2-methyl-N-[[5-methyl-4-[(2-methylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727676
[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methanamine
CID 80729106
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 82752403

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine (CID 80721377) is N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine is Cc1sc(CNC2CC2)cc1CN1CCCC2CCCC21.
What is the InChIKey of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is PWDIBMJQABXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-13-15(10-17(21-13)11-19-16-7-8-16)12-20-9-3-5-14-4-2-6-18(14)20/h10,14,16,18-19H,2-9,11-12H2,1H3.
What are the key properties of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine?
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 304.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80721377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).