N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide

C34H42N4O — CID 143000878

IUPACN-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide
SMILESCC1=C2CC2CC(C)(Cc2nc(-c3ccc(N)cc3)cnc2NC(=O)CCCc2ccccc2)CC(C)CC1
InChIInChI=1S/C34H42N4O/c1-23-12-13-24(2)29-18-27(29)20-34(3,19-23)21-30-33(36-22-31(37-30)26-14-16-28(35)17-15-26)38-32(39)11-7-10-25-8-5-4-6-9-25/h4-6,8-9,14-17,22-23,27H,7,10-13,18-21,35H2,1-3H3,(H,36,38,39)
InChIKeyGHMOXGWHIUJPDW-UHFFFAOYSA-N
MW522.74 g/mol
LogP7.78
Rot. Bonds8

About N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide

N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide (PubChem CID 143000878) has the molecular formula C34H42N4O and a molecular weight of 522.74 g/mol. Its IUPAC name is N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide
PubChem CID143000878
Molecular FormulaC34H42N4O
Molecular Weight522.74 g/mol
Exact Mass522.34
IUPAC NameN-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide
SMILESCC1=C2CC2CC(C)(Cc2nc(-c3ccc(N)cc3)cnc2NC(=O)CCCc2ccccc2)CC(C)CC1
InChIInChI=1S/C34H42N4O/c1-23-12-13-24(2)29-18-27(29)20-34(3,19-23)21-30-33(36-22-31(37-30)26-14-16-28(35)17-15-26)38-32(39)11-7-10-25-8-5-4-6-9-25/h4-6,8-9,14-17,22-23,27H,7,10-13,18-21,35H2,1-3H3,(H,36,38,39)
InChIKeyGHMOXGWHIUJPDW-UHFFFAOYSA-N
XLogP7.78
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide?
The IUPAC name of N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide (CID 143000878) is N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide?
The canonical SMILES for N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide is CC1=C2CC2CC(C)(Cc2nc(-c3ccc(N)cc3)cnc2NC(=O)CCCc2ccccc2)CC(C)CC1.
What is the InChIKey of N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide?
The InChIKey is GHMOXGWHIUJPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O/c1-23-12-13-24(2)29-18-27(29)20-34(3,19-23)21-30-33(36-22-31(37-30)26-14-16-28(35)17-15-26)38-32(39)11-7-10-25-8-5-4-6-9-25/h4-6,8-9,14-17,22-23,27H,7,10-13,18-21,35H2,1-3H3,(H,36,38,39).
What are the key properties of N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide?
N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide has a molecular weight of 522.74 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminophenyl)-3-[(3,5,8-trimethyl-3-bicyclo[7.1.0]dec-8-enyl)methyl]pyrazin-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 143000878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).