trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid

C36H46N4O4 — CID 162781279

IUPACtrans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C23CCC(CN(C(=O)[C@H]4CCC[C@H](C(=O)O)C4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C36H46N4O4/c1-24(2)40-22-29(21-38-40)26-10-17-37-32(20-26)39(33(41)27-6-5-7-28(19-27)34(42)43)23-35-11-14-36(15-12-35,16-13-35)30-8-9-31(44-4)25(3)18-30/h8-10,17-18,20-22,24,27-28H,5-7,11-16,19,23H2,1-4H3,(H,42,43)/t27-,28-,35?,36?/m0/s1
InChIKeyBHLQNENHFXLTNM-MKIKUXJXSA-N
MW598.79 g/mol
LogP7.36
Rot. Bonds9

About trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 162781279) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID162781279
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Nametrans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C23CCC(CN(C(=O)[C@H]4CCC[C@H](C(=O)O)C4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C36H46N4O4/c1-24(2)40-22-29(21-38-40)26-10-17-37-32(20-26)39(33(41)27-6-5-7-28(19-27)34(42)43)23-35-11-14-36(15-12-35,16-13-35)30-8-9-31(44-4)25(3)18-30/h8-10,17-18,20-22,24,27-28H,5-7,11-16,19,23H2,1-4H3,(H,42,43)/t27-,28-,35?,36?/m0/s1
InChIKeyBHLQNENHFXLTNM-MKIKUXJXSA-N
XLogP7.36
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 162781279) is trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(C23CCC(CN(C(=O)[C@H]4CCC[C@H](C(=O)O)C4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BHLQNENHFXLTNM-MKIKUXJXSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-24(2)40-22-29(21-38-40)26-10-17-37-32(20-26)39(33(41)27-6-5-7-28(19-27)34(42)43)23-35-11-14-36(15-12-35,16-13-35)30-8-9-31(44-4)25(3)18-30/h8-10,17-18,20-22,24,27-28H,5-7,11-16,19,23H2,1-4H3,(H,42,43)/t27-,28-,35?,36?/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 598.79 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162781279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).