[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate

C41H57N5O4 — CID 170407474

IUPAC[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c3cc(-c4cnn(C(C)(C)C)c4)ccn3)CC2)cc1C
InChIInChI=1S/C41H57N5O4/c1-28-18-21-44(22-19-28)40(48)50-36-14-11-32(12-15-36)39(47)45(38-24-34(17-20-42-38)35-25-43-46(27-35)41(3,4)5)26-30-7-9-31(10-8-30)33-13-16-37(49-6)29(2)23-33/h13,16-17,20,23-25,27-28,30-32,36H,7-12,14-15,18-19,21-22,26H2,1-6H3
InChIKeyCQXBVQPLRZVZRL-UHFFFAOYSA-N
MW683.94 g/mol
LogP8.75
Rot. Bonds8

About [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate

[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate (PubChem CID 170407474) has the molecular formula C41H57N5O4 and a molecular weight of 683.94 g/mol. Its IUPAC name is [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
PubChem CID170407474
Molecular FormulaC41H57N5O4
Molecular Weight683.94 g/mol
Exact Mass683.44
IUPAC Name[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c3cc(-c4cnn(C(C)(C)C)c4)ccn3)CC2)cc1C
InChIInChI=1S/C41H57N5O4/c1-28-18-21-44(22-19-28)40(48)50-36-14-11-32(12-15-36)39(47)45(38-24-34(17-20-42-38)35-25-43-46(27-35)41(3,4)5)26-30-7-9-31(10-8-30)33-13-16-37(49-6)29(2)23-33/h13,16-17,20,23-25,27-28,30-32,36H,7-12,14-15,18-19,21-22,26H2,1-6H3
InChIKeyCQXBVQPLRZVZRL-UHFFFAOYSA-N
XLogP8.75
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.94
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

CID 135329928
CID 135329928
CID 135329938
CID 135329938
CID 135329939
CID 135329939
CID 135329940
CID 135329940
CID 135329956
CID 135329956
CID 135329961
CID 135329961
CID 135329964
CID 135329964
CID 135329986
CID 135329986
CID 135329987
CID 135329987
CID 135329997
CID 135329997
CID 135330018
CID 135330018
CID 135330019
CID 135330019

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
The IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate (CID 170407474) is [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
The canonical SMILES for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c3cc(-c4cnn(C(C)(C)C)c4)ccn3)CC2)cc1C.
What is the InChIKey of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
The InChIKey is CQXBVQPLRZVZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5O4/c1-28-18-21-44(22-19-28)40(48)50-36-14-11-32(12-15-36)39(47)45(38-24-34(17-20-42-38)35-25-43-46(27-35)41(3,4)5)26-30-7-9-31(10-8-30)33-13-16-37(49-6)29(2)23-33/h13,16-17,20,23-25,27-28,30-32,36H,7-12,14-15,18-19,21-22,26H2,1-6H3.
What are the key properties of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate has a molecular weight of 683.94 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 170407474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).