3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide

C19H28N2O2 — CID 142397456

IUPAC3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(N)=O)cc1[C@@]12CCCC1(O)C(C)N(C)CC2
InChIInChI=1S/C19H28N2O2/c1-4-14-6-7-15(17(20)22)12-16(14)18-8-5-9-19(18,23)13(2)21(3)11-10-18/h6-7,12-13,23H,4-5,8-11H2,1-3H3,(H2,20,22)/t13?,18-,19?/m0/s1
InChIKeyPDMQRJCTERLNLG-SZSCYUJKSA-N
MW316.44 g/mol
LogP2.22
Rot. Bonds3

About 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide

3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide (PubChem CID 142397456) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide.

Molecular Properties

Compound Name3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide
PubChem CID142397456
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(N)=O)cc1[C@@]12CCCC1(O)C(C)N(C)CC2
InChIInChI=1S/C19H28N2O2/c1-4-14-6-7-15(17(20)22)12-16(14)18-8-5-9-19(18,23)13(2)21(3)11-10-18/h6-7,12-13,23H,4-5,8-11H2,1-3H3,(H2,20,22)/t13?,18-,19?/m0/s1
InChIKeyPDMQRJCTERLNLG-SZSCYUJKSA-N
XLogP2.22
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide with MolForge

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Related Compounds

3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid
CID 142397468
(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid
CID 135196216
(1S,10S)-16-(cyclopropylmethyl)-10-hydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxamide
CID 144877273
17-(cyclopropylmethyl)-10-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;16-(cyclopropylmethyl)-10-hydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxamide;10-hydroxy-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid;10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxamide
CID 160757010
3-amino-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
CID 167047875
3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine
CID 144749127
3-amino-4-ethylbenzamide
CID 19977641
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-methylbenzamide
CID 114480854
4-methyl-3-[(2R,3R)-1,2,4-trimethyl-3-[methyl-(2-phenylacetyl)amino]piperidin-4-yl]benzamide
CID 144958223
3-amino-4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 79181075
(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 118507302
(9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 140778671

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide?
The IUPAC name of 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide (CID 142397456) is 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide.
What is the SMILES notation for 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide?
The canonical SMILES for 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide is CCc1ccc(C(N)=O)cc1[C@@]12CCCC1(O)C(C)N(C)CC2.
What is the InChIKey of 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide?
The InChIKey is PDMQRJCTERLNLG-SZSCYUJKSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-4-14-6-7-15(17(20)22)12-16(14)18-8-5-9-19(18,23)13(2)21(3)11-10-18/h6-7,12-13,23H,4-5,8-11H2,1-3H3,(H2,20,22)/t13?,18-,19?/m0/s1.
What are the key properties of 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide?
3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide has a molecular weight of 316.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS)-7a-hydroxy-1,2-dimethyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyridin-4a-yl]-4-ethylbenzamide is sourced from PubChem (CID 142397456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).