N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide

C35H48N6O2 — CID 149267716

IUPACN-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCN(C)c1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cn1
InChIInChI=1S/C35H48N6O2/c1-33(2,3)41-23-27(21-38-41)26-12-19-36-31(20-26)40(32(43)25-6-9-29(42)10-7-25)24-34-13-16-35(17-14-34,18-15-34)28-8-11-30(37-22-28)39(4)5/h8,11-12,19-23,25,29,42H,6-7,9-10,13-18,24H2,1-5H3
InChIKeyXQLPUOLELNDNMR-UHFFFAOYSA-N
MW584.81 g/mol
LogP6.34
Rot. Bonds7

About N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide

N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 149267716) has the molecular formula C35H48N6O2 and a molecular weight of 584.81 g/mol. Its IUPAC name is N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID149267716
Molecular FormulaC35H48N6O2
Molecular Weight584.81 g/mol
Exact Mass584.38
IUPAC NameN-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCN(C)c1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cn1
InChIInChI=1S/C35H48N6O2/c1-33(2,3)41-23-27(21-38-41)26-12-19-36-31(20-26)40(32(43)25-6-9-29(42)10-7-25)24-34-13-16-35(17-14-34,18-15-34)28-8-11-30(37-22-28)39(4)5/h8,11-12,19-23,25,29,42H,6-7,9-10,13-18,24H2,1-5H3
InChIKeyXQLPUOLELNDNMR-UHFFFAOYSA-N
XLogP6.34
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide (CID 149267716) is N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide is CN(C)c1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cn1.
What is the InChIKey of N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is XQLPUOLELNDNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O2/c1-33(2,3)41-23-27(21-38-41)26-12-19-36-31(20-26)40(32(43)25-6-9-29(42)10-7-25)24-34-13-16-35(17-14-34,18-15-34)28-8-11-30(37-22-28)39(4)5/h8,11-12,19-23,25,29,42H,6-7,9-10,13-18,24H2,1-5H3.
What are the key properties of N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?
N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 584.81 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 149267716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).