N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate

C37H59ClN6O3 — CID 143200922

IUPACN-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate
SMILESC=C(c1cc(Cl)ccc1CC/C(C)=C\C(C)=C/N)[C@@H](NC(=O)C1CC1)c1cncn1C.CC.CC.CC(C)OC(=O)N1CCNCC1
InChIInChI=1S/C25H31ClN4O.C8H16N2O2.2C2H6/c1-16(11-17(2)13-27)5-6-19-9-10-21(26)12-22(19)18(3)24(23-14-28-15-30(23)4)29-25(31)20-7-8-20;1-7(2)12-8(11)10-5-3-9-4-6-10;2*1-2/h9-15,20,24H,3,5-8,27H2,1-2,4H3,(H,29,31);7,9H,3-6H2,1-2H3;2*1-2H3/b16-11-,17-13-;;;/t24-;;;/m1.../s1
InChIKeyBDWCLVJDDIBDNH-MWUXSXBNSA-N
MW671.37 g/mol
LogP7.58
Rot. Bonds10

About N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate

N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate (PubChem CID 143200922) has the molecular formula C37H59ClN6O3 and a molecular weight of 671.37 g/mol. Its IUPAC name is N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate.

Molecular Properties

Compound NameN-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate
PubChem CID143200922
Molecular FormulaC37H59ClN6O3
Molecular Weight671.37 g/mol
Exact Mass670.43
IUPAC NameN-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate
SMILESC=C(c1cc(Cl)ccc1CC/C(C)=C\C(C)=C/N)[C@@H](NC(=O)C1CC1)c1cncn1C.CC.CC.CC(C)OC(=O)N1CCNCC1
InChIInChI=1S/C25H31ClN4O.C8H16N2O2.2C2H6/c1-16(11-17(2)13-27)5-6-19-9-10-21(26)12-22(19)18(3)24(23-14-28-15-30(23)4)29-25(31)20-7-8-20;1-7(2)12-8(11)10-5-3-9-4-6-10;2*1-2/h9-15,20,24H,3,5-8,27H2,1-2,4H3,(H,29,31);7,9H,3-6H2,1-2H3;2*1-2H3/b16-11-,17-13-;;;/t24-;;;/m1.../s1
InChIKeyBDWCLVJDDIBDNH-MWUXSXBNSA-N
XLogP7.58
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.37
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate with MolForge

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Related Compounds

N-[(1R)-2-[5-chloro-2-[(Z)-pent-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
CID 143201059
acetylene;(R)-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;propan-2-yl piperazine-1-carboxylate
CID 142278205
N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
CID 143201091
butane;(1Z,3Z)-6-[4-chloro-2-[3-(methylamino)-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]-6-(1-methylpiperidin-4-yl)hexa-1,3-dien-1-amine
CID 143252249
2,2-dimethylpropyl 4-[(Z)-3-methyl-1-[4-methyl-2-[3-[(2-methylaziridin-2-yl)oxycarbonylamino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]pent-3-enyl]piperidine-1-carboxylate;ethane;ethenamine
CID 143252199
[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate
CID 143001815
tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea
CID 142278042
propan-2-yl 4-[3-chloro-5-[[(2-ethyl-2-methoxybutanoyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
CID 143201063
(2,4-dichlorophenyl)methyl piperazine-1-carboxylate;hydrochloride
CID 69143909
ethane;propan-2-yl piperazine-1-carboxylate
CID 142145252
(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720606
N-(5-chloro-2-pyridinyl)-1-(3-oxo-3-piperazin-1-ylpropyl)piperidine-4-carboxamide;dihydrochloride
CID 120982476

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate?
The IUPAC name of N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate (CID 143200922) is N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate.
What is the SMILES notation for N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate?
The canonical SMILES for N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate is C=C(c1cc(Cl)ccc1CC/C(C)=C\C(C)=C/N)[C@@H](NC(=O)C1CC1)c1cncn1C.CC.CC.CC(C)OC(=O)N1CCNCC1.
What is the InChIKey of N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate?
The InChIKey is BDWCLVJDDIBDNH-MWUXSXBNSA-N. The full InChI is InChI=1S/C25H31ClN4O.C8H16N2O2.2C2H6/c1-16(11-17(2)13-27)5-6-19-9-10-21(26)12-22(19)18(3)24(23-14-28-15-30(23)4)29-25(31)20-7-8-20;1-7(2)12-8(11)10-5-3-9-4-6-10;2*1-2/h9-15,20,24H,3,5-8,27H2,1-2,4H3,(H,29,31);7,9H,3-6H2,1-2H3;2*1-2H3/b16-11-,17-13-;;;/t24-;;;/m1.../s1.
What are the key properties of N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate?
N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate has a molecular weight of 671.37 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[2-[(3Z,5Z)-6-amino-3,5-dimethylhexa-3,5-dienyl]-5-chlorophenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]cyclopropanecarboxamide;ethane;propan-2-yl piperazine-1-carboxylate is sourced from PubChem (CID 143200922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).