[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate

C38H48N4O5 — CID 135330505

IUPAC[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4COC4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C38H48N4O5/c1-25-18-30(12-17-36(25)45-2)27-8-6-26(7-9-27)21-41(34-5-3-4-29(19-34)31-20-39-42(22-31)33-13-14-33)37(43)28-10-15-35(16-11-28)47-38(44)40-32-23-46-24-32/h3-5,12,17-20,22,26-28,32-33,35H,6-11,13-16,21,23-24H2,1-2H3,(H,40,44)
InChIKeyNAUSGPNUCXCNPC-UHFFFAOYSA-N
MW640.83 g/mol
LogP7.19
Rot. Bonds10

About [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate

[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate (PubChem CID 135330505) has the molecular formula C38H48N4O5 and a molecular weight of 640.83 g/mol. Its IUPAC name is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate.

Molecular Properties

Compound Name[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate
PubChem CID135330505
Molecular FormulaC38H48N4O5
Molecular Weight640.83 g/mol
Exact Mass640.36
IUPAC Name[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4COC4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C38H48N4O5/c1-25-18-30(12-17-36(25)45-2)27-8-6-26(7-9-27)21-41(34-5-3-4-29(19-34)31-20-39-42(22-31)33-13-14-33)37(43)28-10-15-35(16-11-28)47-38(44)40-32-23-46-24-32/h3-5,12,17-20,22,26-28,32-33,35H,6-11,13-16,21,23-24H2,1-2H3,(H,40,44)
InChIKeyNAUSGPNUCXCNPC-UHFFFAOYSA-N
XLogP7.19
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate?
The IUPAC name of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate (CID 135330505) is [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate.
What is the SMILES notation for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate?
The canonical SMILES for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4COC4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.
What is the InChIKey of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate?
The InChIKey is NAUSGPNUCXCNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O5/c1-25-18-30(12-17-36(25)45-2)27-8-6-26(7-9-27)21-41(34-5-3-4-29(19-34)31-20-39-42(22-31)33-13-14-33)37(43)28-10-15-35(16-11-28)47-38(44)40-32-23-46-24-32/h3-5,12,17-20,22,26-28,32-33,35H,6-11,13-16,21,23-24H2,1-2H3,(H,40,44).
What are the key properties of [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate?
[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate has a molecular weight of 640.83 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(oxetan-3-yl)carbamate is sourced from PubChem (CID 135330505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).