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

C39H62N6O4 — CID 143252199

IUPAC2,2-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
SMILESC=C(c1cc(C)ccc1C(C/C(C)=C\C)C1CCN(C(=O)OCC(C)(C)C)CC1)C(NC(=O)OC1(C)CN1)c1cncn1C.C=CN.CC
InChIInChI=1S/C35H51N5O4.C2H5N.C2H6/c1-10-23(2)17-29(26-13-15-40(16-14-26)33(42)43-21-34(5,6)7)27-12-11-24(3)18-28(27)25(4)31(30-19-36-22-39(30)9)38-32(41)44-35(8)20-37-35;1-2-3;1-2/h10-12,18-19,22,26,29,31,37H,4,13-17,20-21H2,1-3,5-9H3,(H,38,41);2H,1,3H2;1-2H3/b23-10-;;
InChIKeyRVHDAAPSUFIZSM-LSBCUPRFSA-N
MW678.96 g/mol
LogP7.98
Rot. Bonds10

About 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

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 (PubChem CID 143252199) has the molecular formula C39H62N6O4 and a molecular weight of 678.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID143252199
Molecular FormulaC39H62N6O4
Molecular Weight678.96 g/mol
Exact Mass678.48
IUPAC Name2,2-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
SMILESC=C(c1cc(C)ccc1C(C/C(C)=C\C)C1CCN(C(=O)OCC(C)(C)C)CC1)C(NC(=O)OC1(C)CN1)c1cncn1C.C=CN.CC
InChIInChI=1S/C35H51N5O4.C2H5N.C2H6/c1-10-23(2)17-29(26-13-15-40(16-14-26)33(42)43-21-34(5,6)7)27-12-11-24(3)18-28(27)25(4)31(30-19-36-22-39(30)9)38-32(41)44-35(8)20-37-35;1-2-3;1-2/h10-12,18-19,22,26,29,31,37H,4,13-17,20-21H2,1-3,5-9H3,(H,38,41);2H,1,3H2;1-2H3/b23-10-;;
InChIKeyRVHDAAPSUFIZSM-LSBCUPRFSA-N
XLogP7.98
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[(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
2,2-dimethylpropyl 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11204432
2,2-dimethylpropyl 4-[(7E)-7-[(Z)-4-aminobut-3-enylidene]-3-chloro-5-[[(1-methylcyclobutyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-8,9-dihydrobenzo[7]annulen-9-yl]piperazine-1-carboxylate
CID 143001872
propan-2-yl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 11714171
tert-butyl 4-[(5R,7Z)-7-[(Z)-3-aminoprop-2-enylidene]-9-[(R)-[[2-(dimethylamino)acetyl]amino]-(3-methylimidazol-4-yl)methyl]-2,6-dimethyl-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
CID 143200863
2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373327
ethyl 4-[1-(2,5-dimethylphenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 17459653
(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;bis(propan-2-yl 4-[13-chloro-10-[[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate)
CID 159336478
N-[(1R)-2-[5-chloro-2-[(Z)-pent-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
CID 143201059
tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate
CID 158891970
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cc(C)ccc1C(C/C(C)=C\C)C1CCN(C(=O)OCC(C)(C)C)CC1)C(NC(=O)OC1(C)CN1)c1cncn1C.C=CN.CC.
What is the InChIKey of 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?
The InChIKey is RVHDAAPSUFIZSM-LSBCUPRFSA-N. The full InChI is InChI=1S/C35H51N5O4.C2H5N.C2H6/c1-10-23(2)17-29(26-13-15-40(16-14-26)33(42)43-21-34(5,6)7)27-12-11-24(3)18-28(27)25(4)31(30-19-36-22-39(30)9)38-32(41)44-35(8)20-37-35;1-2-3;1-2/h10-12,18-19,22,26,29,31,37H,4,13-17,20-21H2,1-3,5-9H3,(H,38,41);2H,1,3H2;1-2H3/b23-10-;;.
What are the key properties of 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?
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 has a molecular weight of 678.96 g/mol, XLogP of 7.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143252199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).