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

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 Name: 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
• Molecular Formula: C35H48N6O2
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.38
• IUPAC Name: 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
• SMILES: CN(C)c1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cn1
• InChI: 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
• InChIKey: XQLPUOLELNDNMR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).