tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C38H47N7O6 — CID 123283139

IUPACtert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(-c3ccnc(N4CCOCC4)c3)cc2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)CC1
InChIInChI=1S/C38H47N7O6/c1-38(2,3)51-37(49)40-23-25-6-10-27(11-7-25)34(46)42-32(36(48)41-29-12-13-30-31(22-29)43-44-35(30)47)20-24-4-8-26(9-5-24)28-14-15-39-33(21-28)45-16-18-50-19-17-45/h4-5,8-9,12-15,21-22,25,27,32H,6-7,10-11,16-20,23H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H2,43,44,47)
InChIKeyJBGOOGWHRISPIK-UHFFFAOYSA-N
MW697.84 g/mol
LogP4.75
Rot. Bonds10

About tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 123283139) has the molecular formula C38H47N7O6 and a molecular weight of 697.84 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID123283139
Molecular FormulaC38H47N7O6
Molecular Weight697.84 g/mol
Exact Mass697.36
IUPAC Nametert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(-c3ccnc(N4CCOCC4)c3)cc2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)CC1
InChIInChI=1S/C38H47N7O6/c1-38(2,3)51-37(49)40-23-25-6-10-27(11-7-25)34(46)42-32(36(48)41-29-12-13-30-31(22-29)43-44-35(30)47)20-24-4-8-26(9-5-24)28-14-15-39-33(21-28)45-16-18-50-19-17-45/h4-5,8-9,12-15,21-22,25,27,32H,6-7,10-11,16-20,23H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H2,43,44,47)
InChIKeyJBGOOGWHRISPIK-UHFFFAOYSA-N
XLogP4.75
TPSA170.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.84
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-3-[4-(2-methyl-4-pyrrolidin-1-ylsulfonylphenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122494843
tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123348288
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
CID 122554068
tert-butyl N-[[4-[[1-oxo-3-[4-[4-(3-oxomorpholin-4-yl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123339344
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 123941420
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
CID 122552217
tert-butyl N-[[4-[[(2S)-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579630
[4-[[(2S)-3-[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459226
tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123362683
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-oxo-1-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 123283139) is tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(-c3ccnc(N4CCOCC4)c3)cc2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is JBGOOGWHRISPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O6/c1-38(2,3)51-37(49)40-23-25-6-10-27(11-7-25)34(46)42-32(36(48)41-29-12-13-30-31(22-29)43-44-35(30)47)20-24-4-8-26(9-5-24)28-14-15-39-33(21-28)45-16-18-50-19-17-45/h4-5,8-9,12-15,21-22,25,27,32H,6-7,10-11,16-20,23H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H2,43,44,47).
What are the key properties of tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 697.84 g/mol, XLogP of 4.75, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123283139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).