benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate

C35H44N6O4 — CID 154623708

IUPACbenzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate
SMILESCCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H44N6O4/c1-7-41(26-13-15-35(5,16-14-26)39-34(44)45-21-25-11-9-8-10-12-25)31-24(4)27(18-30-29(31)20-37-40(30)6)32(42)36-19-28-22(2)17-23(3)38-33(28)43/h8-12,17-18,20,26H,7,13-16,19,21H2,1-6H3,(H,36,42)(H,38,43)(H,39,44)
InChIKeyKOHSOLIXGJBPIO-UHFFFAOYSA-N
MW612.78 g/mol
LogP5.57
Rot. Bonds9

About benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate

benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate (PubChem CID 154623708) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate
PubChem CID154623708
Molecular FormulaC35H44N6O4
Molecular Weight612.78 g/mol
Exact Mass612.34
IUPAC Namebenzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate
SMILESCCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H44N6O4/c1-7-41(26-13-15-35(5,16-14-26)39-34(44)45-21-25-11-9-8-10-12-25)31-24(4)27(18-30-29(31)20-37-40(30)6)32(42)36-19-28-22(2)17-23(3)38-33(28)43/h8-12,17-18,20,26H,7,13-16,19,21H2,1-6H3,(H,36,42)(H,38,43)(H,39,44)
InChIKeyKOHSOLIXGJBPIO-UHFFFAOYSA-N
XLogP5.57
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-1-methylindazole-6-carboxamide
CID 137484790
N-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]phenyl]-N'-hydroxyoctanediamide
CID 168280130
N-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]phenyl]-N'-hydroxyheptanediamide
CID 168289139
Methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
CID 24793406
Benzyl 4-[2-[[14-[2-(diethylamino)ethyl]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
CID 45264184
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310609
3-({[1-(4-fluoro-phenyl)-1H-indazole-4-carbonyl]-amino}-methyl)-benzoic acid methyl ester
CID 58138832
1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
CID 77464447
Methyl 5-ethyl-4-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-1-methylindazole-6-carboxylate
CID 137484866
1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[3-(hydroxymethyl)phenyl]indazole-4-carboxamide
CID 138404049
1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-(3-morpholin-4-ylpropoxymethyl)phenyl]indazole-4-carboxamide
CID 138404055
1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-(2-morpholin-4-ylethoxymethyl)phenyl]indazole-4-carboxamide
CID 138404057

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate (CID 154623708) is benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate is CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate?
The InChIKey is KOHSOLIXGJBPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-7-41(26-13-15-35(5,16-14-26)39-34(44)45-21-25-11-9-8-10-12-25)31-24(4)27(18-30-29(31)20-37-40(30)6)32(42)36-19-28-22(2)17-23(3)38-33(28)43/h8-12,17-18,20,26H,7,13-16,19,21H2,1-6H3,(H,36,42)(H,38,43)(H,39,44).
What are the key properties of benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate?
benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate has a molecular weight of 612.78 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,5-dimethylindazol-4-yl]-ethylamino]-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 154623708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).