N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

C17H26N4O — CID 118789766

IUPACN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCn1cnnc1CCC(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H26N4O/c1-17(2)13-5-4-12(14(17)10-13)8-9-18-16(22)7-6-15-20-19-11-21(15)3/h4,11,13-14H,5-10H2,1-3H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyBHPMPURUSSRGLD-KBPBESRZSA-N
MW302.42 g/mol
LogP2.25
Rot. Bonds6

About N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (PubChem CID 118789766) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
PubChem CID118789766
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCn1cnnc1CCC(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H26N4O/c1-17(2)13-5-4-12(14(17)10-13)8-9-18-16(22)7-6-15-20-19-11-21(15)3/h4,11,13-14H,5-10H2,1-3H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyBHPMPURUSSRGLD-KBPBESRZSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (CID 118789766) is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is Cn1cnnc1CCC(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The InChIKey is BHPMPURUSSRGLD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4O/c1-17(2)13-5-4-12(14(17)10-13)8-9-18-16(22)7-6-15-20-19-11-21(15)3/h4,11,13-14H,5-10H2,1-3H3,(H,18,22)/t13-,14-/m0/s1.
What are the key properties of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide has a molecular weight of 302.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 118789766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).