[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate

C36H46N6O5 — CID 142431248

IUPAC[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCO)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C#N
InChIInChI=1S/C36H46N6O5/c1-24(2)42-23-31(21-40-42)29-14-15-38-34(19-29)41(35(44)27-8-11-32(12-9-27)47-36(45)39-16-17-43)22-25-4-6-26(7-5-25)28-10-13-33(46-3)30(18-28)20-37/h10,13-15,18-19,21,23-27,32,43H,4-9,11-12,16-17,22H2,1-3H3,(H,39,45)
InChIKeyJHBUDQBKYDSERY-UHFFFAOYSA-N
MW642.80 g/mol
LogP5.99
Rot. Bonds11

About [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate

[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate (PubChem CID 142431248) has the molecular formula C36H46N6O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate
PubChem CID142431248
Molecular FormulaC36H46N6O5
Molecular Weight642.80 g/mol
Exact Mass642.35
IUPAC Name[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCO)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C#N
InChIInChI=1S/C36H46N6O5/c1-24(2)42-23-31(21-40-42)29-14-15-38-34(19-29)41(35(44)27-8-11-32(12-9-27)47-36(45)39-16-17-43)22-25-4-6-26(7-5-25)28-10-13-33(46-3)30(18-28)20-37/h10,13-15,18-19,21,23-27,32,43H,4-9,11-12,16-17,22H2,1-3H3,(H,39,45)
InChIKeyJHBUDQBKYDSERY-UHFFFAOYSA-N
XLogP5.99
TPSA142.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate (CID 142431248) is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCO)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C#N.
What is the InChIKey of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate?
The InChIKey is JHBUDQBKYDSERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O5/c1-24(2)42-23-31(21-40-42)29-14-15-38-34(19-29)41(35(44)27-8-11-32(12-9-27)47-36(45)39-16-17-43)22-25-4-6-26(7-5-25)28-10-13-33(46-3)30(18-28)20-37/h10,13-15,18-19,21,23-27,32,43H,4-9,11-12,16-17,22H2,1-3H3,(H,39,45).
What are the key properties of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate?
[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 642.80 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 142431248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).