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

C58H66N12O6 — CID 145394449

IUPACN-[(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
SMILESCOc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)CC3)cc2)cc1.COc1cccc(-c2ccc(CN3CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\C(=O)C4CC4)CC3)cc2)c1
InChIInChI=1S/C29H32N6O3.C29H34N6O3/c1-38-24-10-8-22(9-11-24)21-4-2-20(3-5-21)18-34-16-13-29(12-15-30,14-17-34)35-19-25(26(31)36)27(33-35)32-28(37)23-6-7-23;1-38-24-4-2-3-23(17-24)21-7-5-20(6-8-21)19-35-15-12-29(11-14-30,13-16-35)33-18-25(27(32)36)26(31)34-28(37)22-9-10-22/h2-5,8-11,19,23H,6-7,12-14,16-18H2,1H3,(H2,31,36)(H,32,33,37);2-8,17-18,22,33H,9-13,15-16,19H2,1H3,(H2,32,36)(H2,31,34,37)/b;25-18+
InChIKeyDPCOTTUUWVRYPU-WVTALKJFSA-N
MW1027.24 g/mol
LogP6.77
Rot. Bonds19

About 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

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 (PubChem CID 145394449) has the molecular formula C58H66N12O6 and a molecular weight of 1027.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID145394449
Molecular FormulaC58H66N12O6
Molecular Weight1027.24 g/mol
Exact Mass1026.52
IUPAC NameN-[(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
SMILESCOc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)CC3)cc2)cc1.COc1cccc(-c2ccc(CN3CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\C(=O)C4CC4)CC3)cc2)c1
InChIInChI=1S/C29H32N6O3.C29H34N6O3/c1-38-24-10-8-22(9-11-24)21-4-2-20(3-5-21)18-34-16-13-29(12-15-30,14-17-34)35-19-25(26(31)36)27(33-35)32-28(37)23-6-7-23;1-38-24-4-2-3-23(17-24)21-7-5-20(6-8-21)19-35-15-12-29(11-14-30,13-16-35)33-18-25(27(32)36)26(31)34-28(37)22-9-10-22/h2-5,8-11,19,23H,6-7,12-14,16-18H2,1H3,(H2,31,36)(H,32,33,37);2-8,17-18,22,33H,9-13,15-16,19H2,1H3,(H2,32,36)(H2,31,34,37)/b;25-18+
InChIKeyDPCOTTUUWVRYPU-WVTALKJFSA-N
XLogP6.77
TPSA273.10 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.24
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473504
US11731943, Example 92
CID 132101503
(General Method P)
CID 132088427
US11731943, Example 189
CID 132101281
US11731943, Example 162
CID 132100643
US11731943, Example 153
CID 132100942
US11731943, Example 152
CID 132100944
US11731943, Example 42
CID 132101295
US11731943, Example 43
CID 132101297
US11731943, Example 41
CID 132101546
3-(Cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 162090930
1-[1-[(4-Acetamidophenyl)methyl]-4-(cyanomethyl)piperidin-4-yl]-3-[4-[[3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]anilino]pyrazole-4-carboxamide
CID 123167098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)CC3)cc2)cc1.COc1cccc(-c2ccc(CN3CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\C(=O)C4CC4)CC3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is DPCOTTUUWVRYPU-WVTALKJFSA-N. The full InChI is InChI=1S/C29H32N6O3.C29H34N6O3/c1-38-24-10-8-22(9-11-24)21-4-2-20(3-5-21)18-34-16-13-29(12-15-30,14-17-34)35-19-25(26(31)36)27(33-35)32-28(37)23-6-7-23;1-38-24-4-2-3-23(17-24)21-7-5-20(6-8-21)19-35-15-12-29(11-14-30,13-16-35)33-18-25(27(32)36)26(31)34-28(37)22-9-10-22/h2-5,8-11,19,23H,6-7,12-14,16-18H2,1H3,(H2,31,36)(H,32,33,37);2-8,17-18,22,33H,9-13,15-16,19H2,1H3,(H2,32,36)(H2,31,34,37)/b;25-18+.
What are the key properties of 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?
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 has a molecular weight of 1027.24 g/mol, XLogP of 6.77, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145394449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).