[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate

C43H60N6O4 — CID 146457321

IUPAC[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(N(C)C)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C43H60N6O4/c1-30-24-34(10-13-37(30)52-7)43-19-16-42(17-20-43,18-21-43)29-48(38-25-32(14-22-44-38)33-26-45-49(27-33)41(2,3)4)39(50)31-8-11-36(12-9-31)53-40(51)47-23-15-35(28-47)46(5)6/h10,13-14,22,24-27,31,35-36H,8-9,11-12,15-21,23,28-29H2,1-7H3
InChIKeyLEYKBYWOFWBENC-UHFFFAOYSA-N
MW724.99 g/mol
LogP7.97
Rot. Bonds9

About [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate

[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate (PubChem CID 146457321) has the molecular formula C43H60N6O4 and a molecular weight of 724.99 g/mol. Its IUPAC name is [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
PubChem CID146457321
Molecular FormulaC43H60N6O4
Molecular Weight724.99 g/mol
Exact Mass724.47
IUPAC Name[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(N(C)C)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C43H60N6O4/c1-30-24-34(10-13-37(30)52-7)43-19-16-42(17-20-43,18-21-43)29-48(38-25-32(14-22-44-38)33-26-45-49(27-33)41(2,3)4)39(50)31-8-11-36(12-9-31)53-40(51)47-23-15-35(28-47)46(5)6/h10,13-14,22,24-27,31,35-36H,8-9,11-12,15-21,23,28-29H2,1-7H3
InChIKeyLEYKBYWOFWBENC-UHFFFAOYSA-N
XLogP7.97
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate (CID 146457321) is [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(N(C)C)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
The InChIKey is LEYKBYWOFWBENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N6O4/c1-30-24-34(10-13-37(30)52-7)43-19-16-42(17-20-43,18-21-43)29-48(38-25-32(14-22-44-38)33-26-45-49(27-33)41(2,3)4)39(50)31-8-11-36(12-9-31)53-40(51)47-23-15-35(28-47)46(5)6/h10,13-14,22,24-27,31,35-36H,8-9,11-12,15-21,23,28-29H2,1-7H3.
What are the key properties of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate has a molecular weight of 724.99 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146457321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).