N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine

C22H33N5 — CID 42647009

IUPACN-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine
SMILESCC1(c2ccccc2)CCC2(C)CC(CCCNc3ncn[nH]3)CCN2C1
InChIInChI=1S/C22H33N5/c1-21(19-8-4-3-5-9-19)11-12-22(2)15-18(10-14-27(22)16-21)7-6-13-23-20-24-17-25-26-20/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H2,23,24,25,26)
InChIKeyUQKWRCZHGVZPLQ-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.22
Rot. Bonds6

About N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine

N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine (PubChem CID 42647009) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine
PubChem CID42647009
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC NameN-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine
SMILESCC1(c2ccccc2)CCC2(C)CC(CCCNc3ncn[nH]3)CCN2C1
InChIInChI=1S/C22H33N5/c1-21(19-8-4-3-5-9-19)11-12-22(2)15-18(10-14-27(22)16-21)7-6-13-23-20-24-17-25-26-20/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H2,23,24,25,26)
InChIKeyUQKWRCZHGVZPLQ-UHFFFAOYSA-N
XLogP4.22
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine (CID 42647009) is N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine is CC1(c2ccccc2)CCC2(C)CC(CCCNc3ncn[nH]3)CCN2C1.
What is the InChIKey of N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is UQKWRCZHGVZPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-21(19-8-4-3-5-9-19)11-12-22(2)15-18(10-14-27(22)16-21)7-6-13-23-20-24-17-25-26-20/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine?
N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 367.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7,9a-dimethyl-7-phenyl-2,3,4,6,8,9-hexahydro-1H-quinolizin-2-yl)propyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 42647009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).