(E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide

C42H56N4O2 — CID 143615887

IUPAC(E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide
SMILESCCCn1c(/C=C(\C)C(=O)NC2(C(C)=O)CCCC2)c(C)c(C2CCCCC2)c1-c1ccc2nc(/C(C)=C(\C)N=C(C)C)ccc2c1C
InChIInChI=1S/C42H56N4O2/c1-10-24-46-38(25-27(4)41(48)45-42(32(9)47)22-14-15-23-42)30(7)39(33-16-12-11-13-17-33)40(46)35-19-21-37-34(29(35)6)18-20-36(44-37)28(5)31(8)43-26(2)3/h18-21,25,33H,10-17,22-24H2,1-9H3,(H,45,48)/b27-25+,31-28+
InChIKeyCPHRNOCSENUSKZ-OBUPDABSSA-N
MW648.94 g/mol
LogP10.43
Rot. Bonds10

About (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide

(E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide (PubChem CID 143615887) has the molecular formula C42H56N4O2 and a molecular weight of 648.94 g/mol. Its IUPAC name is (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide
PubChem CID143615887
Molecular FormulaC42H56N4O2
Molecular Weight648.94 g/mol
Exact Mass648.44
IUPAC Name(E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide
SMILESCCCn1c(/C=C(\C)C(=O)NC2(C(C)=O)CCCC2)c(C)c(C2CCCCC2)c1-c1ccc2nc(/C(C)=C(\C)N=C(C)C)ccc2c1C
InChIInChI=1S/C42H56N4O2/c1-10-24-46-38(25-27(4)41(48)45-42(32(9)47)22-14-15-23-42)30(7)39(33-16-12-11-13-17-33)40(46)35-19-21-37-34(29(35)6)18-20-36(44-37)28(5)31(8)43-26(2)3/h18-21,25,33H,10-17,22-24H2,1-9H3,(H,45,48)/b27-25+,31-28+
InChIKeyCPHRNOCSENUSKZ-OBUPDABSSA-N
XLogP10.43
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide with MolForge

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Related Compounds

6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 143615732
3-cyclohexyl-2-(5-methylquinolin-6-yl)-1-propylindole-6-carboxylic acid
CID 143615872
(E)-3-[4-cyclohexyl-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-1-[2-(1,1-dioxothian-4-yl)-2-oxoethyl]-3-methylpyrrol-2-yl]-2-methylprop-2-enoic acid
CID 71131156
3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
CID 88976455
(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
CID 71455617
(E)-3-[6-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
CID 118731201
2-O-ethyl 4-O-methyl 6-cyclohexylquinoline-2,4-dicarboxylate
CID 102222265
(E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid
CID 71131157
CID 71761283
CID 71761283
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
2-(2-cyclohexyl-1-propylbenzimidazol-5-yl)acetic acid
CID 82142102
(2E)-2-[[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]methylidene]butanoic acid
CID 11650406

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide (CID 143615887) is (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide is CCCn1c(/C=C(\C)C(=O)NC2(C(C)=O)CCCC2)c(C)c(C2CCCCC2)c1-c1ccc2nc(/C(C)=C(\C)N=C(C)C)ccc2c1C.
What is the InChIKey of (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide?
The InChIKey is CPHRNOCSENUSKZ-OBUPDABSSA-N. The full InChI is InChI=1S/C42H56N4O2/c1-10-24-46-38(25-27(4)41(48)45-42(32(9)47)22-14-15-23-42)30(7)39(33-16-12-11-13-17-33)40(46)35-19-21-37-34(29(35)6)18-20-36(44-37)28(5)31(8)43-26(2)3/h18-21,25,33H,10-17,22-24H2,1-9H3,(H,45,48)/b27-25+,31-28+.
What are the key properties of (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide?
(E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide has a molecular weight of 648.94 g/mol, XLogP of 10.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-acetylcyclopentyl)-3-[4-cyclohexyl-3-methyl-5-[5-methyl-2-[(E)-3-(propan-2-ylideneamino)but-2-en-2-yl]quinolin-6-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 143615887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).