N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene

C63H78N12O5 — CID 145394917

IUPACN-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene
SMILESC=C.CC.CCc1ccc(-c2ccc(CN3CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\C(=O)C4CC4)CC3)cc2)cc1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1
InChIInChI=1S/C30H36N6O2.C29H32N6O3.C2H6.C2H4/c1-2-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-36-17-14-30(13-16-31,15-18-36)34-19-26(28(33)37)27(32)35-29(38)25-11-12-25;30-13-10-29(35-18-25(26(31)37)27(33-35)32-28(38)23-8-9-23)11-14-34(15-12-29)17-20-4-6-22(7-5-20)24-3-1-2-21(16-24)19-36;2*1-2/h3-10,19,25,34H,2,11-15,17-18,20H2,1H3,(H2,33,37)(H2,32,35,38);1-7,16,18,23,36H,8-12,14-15,17,19H2,(H2,31,37)(H,32,33,38);1-2H3;1-2H2/b26-19+;;;
InChIKeyFJQPXPOSNBXDGU-NILJKECKSA-N
MW1083.40 g/mol
LogP8.64
Rot. Bonds19

About N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene

N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene (PubChem CID 145394917) has the molecular formula C63H78N12O5 and a molecular weight of 1083.40 g/mol. Its IUPAC name is N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene.

Molecular Properties

Compound NameN-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene
PubChem CID145394917
Molecular FormulaC63H78N12O5
Molecular Weight1083.40 g/mol
Exact Mass1082.62
IUPAC NameN-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene
SMILESC=C.CC.CCc1ccc(-c2ccc(CN3CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\C(=O)C4CC4)CC3)cc2)cc1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1
InChIInChI=1S/C30H36N6O2.C29H32N6O3.C2H6.C2H4/c1-2-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-36-17-14-30(13-16-31,15-18-36)34-19-26(28(33)37)27(32)35-29(38)25-11-12-25;30-13-10-29(35-18-25(26(31)37)27(33-35)32-28(38)23-8-9-23)11-14-34(15-12-29)17-20-4-6-22(7-5-20)24-3-1-2-21(16-24)19-36;2*1-2/h3-10,19,25,34H,2,11-15,17-18,20H2,1H3,(H2,33,37)(H2,32,35,38);1-7,16,18,23,36H,8-12,14-15,17,19H2,(H2,31,37)(H,32,33,38);1-2H3;1-2H2/b26-19+;;;
InChIKeyFJQPXPOSNBXDGU-NILJKECKSA-N
XLogP8.64
TPSA274.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.40
LogP ≤ 58.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene with MolForge

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Related Compounds

US11731943, Example 194
CID 132088212
US11731943, Example 156
CID 132088223
US11731943, Example 157
CID 132088059
3-(2-Cyanobutanoylamino)-1-[4-(cyanomethyl)-1-[2-[4-(4-ethylphenyl)-3-hydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethyl]-3-fluoropiperidin-4-yl]pyrazole-4-carboxamide
CID 166883258
1-[1-[[4-[4-[3-[4-[4-Carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-cyanopropyl]phenyl]phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 132100662
N-[3-[4-(hydroxymethyl)phenyl]pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059338
(5R)-N-[3-[4-(hydroxymethyl)phenyl]pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136071682
(5R)-5-cyclohexa-2,4-dien-1-yl-N-[3-[4-(hydroxymethyl)phenyl]pentan-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507268
N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[[4-(3-ethylphenyl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 137536390
3-(Cyclopropanecarbonylamino)-1-[1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 141643020
3-(Cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 141643028
N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 145394449

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene?
The IUPAC name of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene (CID 145394917) is N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene.
What is the SMILES notation for N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene?
The canonical SMILES for N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene is C=C.CC.CCc1ccc(-c2ccc(CN3CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\C(=O)C4CC4)CC3)cc2)cc1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1.
What is the InChIKey of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene?
The InChIKey is FJQPXPOSNBXDGU-NILJKECKSA-N. The full InChI is InChI=1S/C30H36N6O2.C29H32N6O3.C2H6.C2H4/c1-2-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-36-17-14-30(13-16-31,15-18-36)34-19-26(28(33)37)27(32)35-29(38)25-11-12-25;30-13-10-29(35-18-25(26(31)37)27(33-35)32-28(38)23-8-9-23)11-14-34(15-12-29)17-20-4-6-22(7-5-20)24-3-1-2-21(16-24)19-36;2*1-2/h3-10,19,25,34H,2,11-15,17-18,20H2,1H3,(H2,33,37)(H2,32,35,38);1-7,16,18,23,36H,8-12,14-15,17,19H2,(H2,31,37)(H,32,33,38);1-2H3;1-2H2/b26-19+;;;.
What are the key properties of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene?
N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene has a molecular weight of 1083.40 g/mol, XLogP of 8.64, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(4-ethylphenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;1-[4-(cyanomethyl)-1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;ethane;ethene is sourced from PubChem (CID 145394917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).