[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate

C38H51N5O4 — CID 163661011

IUPAC[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
InChIInChI=1S/C38H51N5O4/c1-25(2)43-24-32(22-40-43)31-18-19-39-36(21-31)42(23-27-8-10-28(11-9-27)30-14-17-35(46-4)26(3)20-30)37(44)29-12-15-34(16-13-29)47-38(45)41-33-6-5-7-33/h14,17-22,24-25,27-29,33-34H,5-13,15-16,23H2,1-4H3,(H,41,45)
InChIKeyYISQXDPEUHGLEM-UHFFFAOYSA-N
MW641.86 g/mol
LogP7.99
Rot. Bonds10

About [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate (PubChem CID 163661011) has the molecular formula C38H51N5O4 and a molecular weight of 641.86 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate.

Molecular Properties

Compound Name[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate
PubChem CID163661011
Molecular FormulaC38H51N5O4
Molecular Weight641.86 g/mol
Exact Mass641.39
IUPAC Name[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
InChIInChI=1S/C38H51N5O4/c1-25(2)43-24-32(22-40-43)31-18-19-39-36(21-31)42(23-27-8-10-28(11-9-27)30-14-17-35(46-4)26(3)20-30)37(44)29-12-15-34(16-13-29)47-38(45)41-33-6-5-7-33/h14,17-22,24-25,27-29,33-34H,5-13,15-16,23H2,1-4H3,(H,41,45)
InChIKeyYISQXDPEUHGLEM-UHFFFAOYSA-N
XLogP7.99
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate (CID 163661011) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate?
The InChIKey is YISQXDPEUHGLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O4/c1-25(2)43-24-32(22-40-43)31-18-19-39-36(21-31)42(23-27-8-10-28(11-9-27)30-14-17-35(46-4)26(3)20-30)37(44)29-12-15-34(16-13-29)47-38(45)41-33-6-5-7-33/h14,17-22,24-25,27-29,33-34H,5-13,15-16,23H2,1-4H3,(H,41,45).
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate?
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate has a molecular weight of 641.86 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate is sourced from PubChem (CID 163661011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).