N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide

C39H48N4O4 — CID 142431043

IUPACN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(/C=N/C(=O)CO)CC4)c4cccc(-c5cnn(C6CC6)c5)c4)(CC2)CC3)cc1C
InChIInChI=1S/C39H48N4O4/c1-27-20-32(10-13-35(27)47-2)39-17-14-38(15-18-39,16-19-39)26-42(37(46)29-8-6-28(7-9-29)22-40-36(45)25-44)34-5-3-4-30(21-34)31-23-41-43(24-31)33-11-12-33/h3-5,10,13,20-24,28-29,33,44H,6-9,11-12,14-19,25-26H2,1-2H3/b40-22+
InChIKeyFRKGXXSOUSDTCN-KEGTUQKMSA-N
MW636.84 g/mol
LogP7.22
Rot. Bonds10

About N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide (PubChem CID 142431043) has the molecular formula C39H48N4O4 and a molecular weight of 636.84 g/mol. Its IUPAC name is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide
PubChem CID142431043
Molecular FormulaC39H48N4O4
Molecular Weight636.84 g/mol
Exact Mass636.37
IUPAC NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(/C=N/C(=O)CO)CC4)c4cccc(-c5cnn(C6CC6)c5)c4)(CC2)CC3)cc1C
InChIInChI=1S/C39H48N4O4/c1-27-20-32(10-13-35(27)47-2)39-17-14-38(15-18-39,16-19-39)26-42(37(46)29-8-6-28(7-9-29)22-40-36(45)25-44)34-5-3-4-30(21-34)31-23-41-43(24-31)33-11-12-33/h3-5,10,13,20-24,28-29,33,44H,6-9,11-12,14-19,25-26H2,1-2H3/b40-22+
InChIKeyFRKGXXSOUSDTCN-KEGTUQKMSA-N
XLogP7.22
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide (CID 142431043) is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCC(/C=N/C(=O)CO)CC4)c4cccc(-c5cnn(C6CC6)c5)c4)(CC2)CC3)cc1C.
What is the InChIKey of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is FRKGXXSOUSDTCN-KEGTUQKMSA-N. The full InChI is InChI=1S/C39H48N4O4/c1-27-20-32(10-13-35(27)47-2)39-17-14-38(15-18-39,16-19-39)26-42(37(46)29-8-6-28(7-9-29)22-40-36(45)25-44)34-5-3-4-30(21-34)31-23-41-43(24-31)33-11-12-33/h3-5,10,13,20-24,28-29,33,44H,6-9,11-12,14-19,25-26H2,1-2H3/b40-22+.
What are the key properties of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?
N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 636.84 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(2-hydroxyacetyl)iminomethyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142431043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).