[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate

C45H63N5O4 — CID 163439443

IUPAC[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
SMILESCCC(C)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c2)cn1
InChIInChI=1S/C45H63N5O4/c1-7-43(5,8-2)50-30-36(29-47-50)35-15-24-46-40(28-35)49(41(51)34-9-12-38(13-10-34)54-42(52)48-25-16-32(3)17-26-48)31-44-18-21-45(22-19-44,23-20-44)37-11-14-39(53-6)33(4)27-37/h11,14-15,24,27-30,32,34,38H,7-10,12-13,16-23,25-26,31H2,1-6H3
InChIKeyVVVYTFDAOBDNJJ-UHFFFAOYSA-N
MW738.03 g/mol
LogP9.85
Rot. Bonds11

About [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate

[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate (PubChem CID 163439443) has the molecular formula C45H63N5O4 and a molecular weight of 738.03 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
PubChem CID163439443
Molecular FormulaC45H63N5O4
Molecular Weight738.03 g/mol
Exact Mass737.49
IUPAC Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate
SMILESCCC(C)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c2)cn1
InChIInChI=1S/C45H63N5O4/c1-7-43(5,8-2)50-30-36(29-47-50)35-15-24-46-40(28-35)49(41(51)34-9-12-38(13-10-34)54-42(52)48-25-16-32(3)17-26-48)31-44-18-21-45(22-19-44,23-20-44)37-11-14-39(53-6)33(4)27-37/h11,14-15,24,27-30,32,34,38H,7-10,12-13,16-23,25-26,31H2,1-6H3
InChIKeyVVVYTFDAOBDNJJ-UHFFFAOYSA-N
XLogP9.85
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.03
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate (CID 163439443) is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate is CCC(C)(CC)n1cc(-c2ccnc(N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)C(=O)C3CCC(OC(=O)N4CCC(C)CC4)CC3)c2)cn1.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
The InChIKey is VVVYTFDAOBDNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N5O4/c1-7-43(5,8-2)50-30-36(29-47-50)35-15-24-46-40(28-35)49(41(51)34-9-12-38(13-10-34)54-42(52)48-25-16-32(3)17-26-48)31-44-18-21-45(22-19-44,23-20-44)37-11-14-39(53-6)33(4)27-37/h11,14-15,24,27-30,32,34,38H,7-10,12-13,16-23,25-26,31H2,1-6H3.
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate?
[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate has a molecular weight of 738.03 g/mol, XLogP of 9.85, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-[1-(3-methylpentan-3-yl)pyrazol-4-yl]-2-pyridinyl]carbamoyl]cyclohexyl] 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 163439443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).