ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide

C31H42N2O — CID 143159434

IUPACethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide
SMILESCC.CCNC(=O)c1ccc(C2CCC(N3CCC4(C=CC5=C4C=CC=CC5)[C@@H](C)C3)C2)cc1
InChIInChI=1S/C29H36N2O.C2H6/c1-3-30-28(32)24-11-9-22(10-12-24)25-13-14-26(19-25)31-18-17-29(21(2)20-31)16-15-23-7-5-4-6-8-27(23)29;1-2/h4-6,8-12,15-16,21,25-26H,3,7,13-14,17-20H2,1-2H3,(H,30,32);1-2H3/t21-,25?,26?,29?;/m0./s1
InChIKeyNXYPYXCBMRZETF-OBATYXJOSA-N
MW458.69 g/mol
LogP6.81
Rot. Bonds4

About ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide

ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide (PubChem CID 143159434) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide.

Molecular Properties

Compound Nameethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide
PubChem CID143159434
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Nameethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide
SMILESCC.CCNC(=O)c1ccc(C2CCC(N3CCC4(C=CC5=C4C=CC=CC5)[C@@H](C)C3)C2)cc1
InChIInChI=1S/C29H36N2O.C2H6/c1-3-30-28(32)24-11-9-22(10-12-24)25-13-14-26(19-25)31-18-17-29(21(2)20-31)16-15-23-7-5-4-6-8-27(23)29;1-2/h4-6,8-12,15-16,21,25-26H,3,7,13-14,17-20H2,1-2H3,(H,30,32);1-2H3/t21-,25?,26?,29?;/m0./s1
InChIKeyNXYPYXCBMRZETF-OBATYXJOSA-N
XLogP6.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;ethane
CID 143159425
N-(cyclohexylmethyl)-3-methyl-4-[3-(3'-methylspiro[indene-1,4'-piperidine]-1'-yl)cyclopentyl]benzamide;ethane
CID 143159408
N-benzyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;N-tert-butyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;N-cyclohexyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;N-ethyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide;4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-N-(2-phenylethyl)benzamide;[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]phenyl]-piperidin-1-ylmethanone;4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-N-phenyl-N-prop-2-enylbenzamide;4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-N-(3-phenylpropyl)benzamide
CID 158433210
methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate
CID 59487168
(2R)-2-[[3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoyl]amino]-2-phenylacetic acid
CID 11642303
N-(2-fluoroethyl)-4-[1-(hydroxymethyl)-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide
CID 89032381
N-ethyl-4-piperidin-3-ylbenzamide
CID 172654355
N-ethyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzamide
CID 43728562
1-benzyl-N-[[4-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 136579023
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-ethoxybenzamide
CID 47031179
4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide
CID 57463575
4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid
CID 59487192

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide?
The IUPAC name of ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide (CID 143159434) is ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide.
What is the SMILES notation for ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide?
The canonical SMILES for ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide is CC.CCNC(=O)c1ccc(C2CCC(N3CCC4(C=CC5=C4C=CC=CC5)[C@@H](C)C3)C2)cc1.
What is the InChIKey of ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide?
The InChIKey is NXYPYXCBMRZETF-OBATYXJOSA-N. The full InChI is InChI=1S/C29H36N2O.C2H6/c1-3-30-28(32)24-11-9-22(10-12-24)25-13-14-26(19-25)31-18-17-29(21(2)20-31)16-15-23-7-5-4-6-8-27(23)29;1-2/h4-6,8-12,15-16,21,25-26H,3,7,13-14,17-20H2,1-2H3,(H,30,32);1-2H3/t21-,25?,26?,29?;/m0./s1.
What are the key properties of ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide?
ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide has a molecular weight of 458.69 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-4-[3-[(3'R)-3'-methylspiro[4H-azulene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide is sourced from PubChem (CID 143159434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).