5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide

C33H50N8O2 — CID 170635293

IUPAC5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide
SMILESCC/C=C\C(=N/C=C(\C)C1=CN(C)NC1)\C(=C/N)C(=O)Nc1cc(C(=O)NCCN(C)CC2CCC(C)CC2)cnc1C
InChIInChI=1S/C33H50N8O2/c1-7-8-9-30(37-18-24(3)28-20-38-41(6)22-28)29(17-34)33(43)39-31-16-27(19-36-25(31)4)32(42)35-14-15-40(5)21-26-12-10-23(2)11-13-26/h8-9,16-19,22-23,26,38H,7,10-15,20-21,34H2,1-6H3,(H,35,42)(H,39,43)/b9-8-,24-18+,29-17+,37-30+
InChIKeyLARVLEQPBSZJSX-STJSXTRPSA-N
MW590.82 g/mol
LogP4.30
Rot. Bonds13

About 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide

5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 170635293) has the molecular formula C33H50N8O2 and a molecular weight of 590.82 g/mol. Its IUPAC name is 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID170635293
Molecular FormulaC33H50N8O2
Molecular Weight590.82 g/mol
Exact Mass590.41
IUPAC Name5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide
SMILESCC/C=C\C(=N/C=C(\C)C1=CN(C)NC1)\C(=C/N)C(=O)Nc1cc(C(=O)NCCN(C)CC2CCC(C)CC2)cnc1C
InChIInChI=1S/C33H50N8O2/c1-7-8-9-30(37-18-24(3)28-20-38-41(6)22-28)29(17-34)33(43)39-31-16-27(19-36-25(31)4)32(42)35-14-15-40(5)21-26-12-10-23(2)11-13-26/h8-9,16-19,22-23,26,38H,7,10-15,20-21,34H2,1-6H3,(H,35,42)(H,39,43)/b9-8-,24-18+,29-17+,37-30+
InChIKeyLARVLEQPBSZJSX-STJSXTRPSA-N
XLogP4.30
TPSA127.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.82
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-[[(Z)-3-amino-2-[5-[(E,1Z)-1-(3-methyl-1,3-oxazinan-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]pyridine-3-carboxamide
CID 170635885
(2E)-2-(aminomethylidene)-N-[5-[[2-(1-ethyl-5-methylpyrrolidin-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)but-1-enyl]iminopent-4-enamide
CID 170635652
5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-N-ethyl-6-methylpyridine-3-carboxamide
CID 170633665
acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane
CID 170636017
5-[[5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-2-methylpent-2-enoyl]amino]-6-methyl-N-[2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethyl]pyridine-3-carboxamide;propane
CID 170633869
N-[2-(3,3-dimethylazetidin-1-yl)ethyl]-5-formamido-6-methylpyridine-3-carboxamide
CID 167138828
2-(4-methylpiperidin-1-yl)-N-propylpyrimidine-5-carboxamide
CID 109246476
5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen
CID 176524181
2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 174019336
2-(3-amino-1-methyliminobut-2-en-2-yl)-N-[5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 174019323
N-[5-[(E)-1-[2-(2,2-dimethylpiperidin-1-yl)ethylamino]prop-1-enyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 170634173
(2E)-2-(aminomethylidene)-N-[2-fluoro-5-[[2-(1-methylpyrrolidin-2-yl)acetyl]amino]-3-pyridinyl]-3-[(E)-3-methyl-2-(1-methylpyrazol-4-yl)pent-1-enyl]iminopent-4-enamide
CID 170635419

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide (CID 170635293) is 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide is CC/C=C\C(=N/C=C(\C)C1=CN(C)NC1)\C(=C/N)C(=O)Nc1cc(C(=O)NCCN(C)CC2CCC(C)CC2)cnc1C.
What is the InChIKey of 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is LARVLEQPBSZJSX-STJSXTRPSA-N. The full InChI is InChI=1S/C33H50N8O2/c1-7-8-9-30(37-18-24(3)28-20-38-41(6)22-28)29(17-34)33(43)39-31-16-27(19-36-25(31)4)32(42)35-14-15-40(5)21-26-12-10-23(2)11-13-26/h8-9,16-19,22-23,26,38H,7,10-15,20-21,34H2,1-6H3,(H,35,42)(H,39,43)/b9-8-,24-18+,29-17+,37-30+.
What are the key properties of 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide?
5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 590.82 g/mol, XLogP of 4.30, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z,2E)-2-(aminomethylidene)-3-[(E)-2-(2-methyl-1,5-dihydropyrazol-4-yl)prop-1-enyl]iminohept-4-enoyl]amino]-6-methyl-N-[2-[methyl-[(4-methylcyclohexyl)methyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 170635293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).