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

C37H51N5O5 — CID 153006703

IUPAC[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCCO)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
InChIInChI=1S/C37H51N5O5/c1-25(2)42-24-32(22-40-42)31-16-18-38-35(21-31)41(36(44)29-10-13-33(14-11-29)47-37(45)39-17-5-19-43)23-27-6-8-28(9-7-27)30-12-15-34(46-4)26(3)20-30/h12,15-16,18,20-22,24-25,27-29,33,43H,5-11,13-14,17,19,23H2,1-4H3,(H,39,45)
InChIKeyUZGHKZQETXWVKI-UHFFFAOYSA-N
MW645.85 g/mol
LogP6.82
Rot. Bonds12

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

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate (PubChem CID 153006703) has the molecular formula C37H51N5O5 and a molecular weight of 645.85 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-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate
PubChem CID153006703
Molecular FormulaC37H51N5O5
Molecular Weight645.85 g/mol
Exact Mass645.39
IUPAC Name[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCCO)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
InChIInChI=1S/C37H51N5O5/c1-25(2)42-24-32(22-40-42)31-16-18-38-35(21-31)41(36(44)29-10-13-33(14-11-29)47-37(45)39-17-5-19-43)23-27-6-8-28(9-7-27)30-12-15-34(46-4)26(3)20-30/h12,15-16,18,20-22,24-25,27-29,33,43H,5-11,13-14,17,19,23H2,1-4H3,(H,39,45)
InChIKeyUZGHKZQETXWVKI-UHFFFAOYSA-N
XLogP6.82
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-hydroxypropyl)carbamate?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate (CID 153006703) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate.
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-(3-hydroxypropyl)carbamate?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCCCO)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-(3-hydroxypropyl)carbamate?
The InChIKey is UZGHKZQETXWVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O5/c1-25(2)42-24-32(22-40-42)31-16-18-38-35(21-31)41(36(44)29-10-13-33(14-11-29)47-37(45)39-17-5-19-43)23-27-6-8-28(9-7-27)30-12-15-34(46-4)26(3)20-30/h12,15-16,18,20-22,24-25,27-29,33,43H,5-11,13-14,17,19,23H2,1-4H3,(H,39,45).
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-(3-hydroxypropyl)carbamate?
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(3-hydroxypropyl)carbamate has a molecular weight of 645.85 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 153006703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).