N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide

C39H46N6O4 — CID 91601565

IUPACN-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2C3CCC2CC(Cc2cccc(NC(=O)NC4=NC(C(C)(C)C)C(=O)NC4c4ccc(C)cc4)c2)C3)c1
InChIInChI=1S/C39H46N6O4/c1-23-12-14-27(15-13-23)33-35(43-34(36(47)42-33)39(3,4)5)44-38(49)41-29-10-6-8-25(19-29)18-26-20-31-16-17-32(21-26)45(31)37(48)28-9-7-11-30(22-28)40-24(2)46/h6-15,19,22,26,31-34H,16-18,20-21H2,1-5H3,(H,40,46)(H,42,47)(H2,41,43,44,49)
InChIKeyJXDGEMNMJLZQAD-UHFFFAOYSA-N
MW662.84 g/mol
LogP6.39
Rot. Bonds6

About N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide

N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide (PubChem CID 91601565) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide
PubChem CID91601565
Molecular FormulaC39H46N6O4
Molecular Weight662.84 g/mol
Exact Mass662.36
IUPAC NameN-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2C3CCC2CC(Cc2cccc(NC(=O)NC4=NC(C(C)(C)C)C(=O)NC4c4ccc(C)cc4)c2)C3)c1
InChIInChI=1S/C39H46N6O4/c1-23-12-14-27(15-13-23)33-35(43-34(36(47)42-33)39(3,4)5)44-38(49)41-29-10-6-8-25(19-29)18-26-20-31-16-17-32(21-26)45(31)37(48)28-9-7-11-30(22-28)40-24(2)46/h6-15,19,22,26,31-34H,16-18,20-21H2,1-5H3,(H,40,46)(H,42,47)(H2,41,43,44,49)
InChIKeyJXDGEMNMJLZQAD-UHFFFAOYSA-N
XLogP6.39
TPSA132.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoate
CID 68826530
[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 50980976
3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90722649
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824727
1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide
CID 124941107
1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 68827309
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 166614914
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823875
3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-2-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 68822333
1-[[3-[3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 110151049
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea
CID 91347243
1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea
CID 91259203

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide (CID 91601565) is N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2C3CCC2CC(Cc2cccc(NC(=O)NC4=NC(C(C)(C)C)C(=O)NC4c4ccc(C)cc4)c2)C3)c1.
What is the InChIKey of N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide?
The InChIKey is JXDGEMNMJLZQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-23-12-14-27(15-13-23)33-35(43-34(36(47)42-33)39(3,4)5)44-38(49)41-29-10-6-8-25(19-29)18-26-20-31-16-17-32(21-26)45(31)37(48)28-9-7-11-30(22-28)40-24(2)46/h6-15,19,22,26,31-34H,16-18,20-21H2,1-5H3,(H,40,46)(H,42,47)(H2,41,43,44,49).
What are the key properties of N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide?
N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide has a molecular weight of 662.84 g/mol, XLogP of 6.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide is sourced from PubChem (CID 91601565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).