(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide

C26H30N6O — CID 170615950

IUPAC(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESC[C@]1(c2ccc(-n3cnnc3)cc2)c2ccccc2CCN1C(=O)N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H30N6O/c1-26(21-6-8-22(9-7-21)31-17-27-28-18-31)23-5-3-2-4-19(23)12-15-32(26)25(33)29-24-16-30-13-10-20(24)11-14-30/h2-9,17-18,20,24H,10-16H2,1H3,(H,29,33)/t24-,26+/m1/s1
InChIKeyWTZAFPUBFHNXTH-RSXGOPAZSA-N
MW442.57 g/mol
LogP3.19
Rot. Bonds3

About (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide

(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide (PubChem CID 170615950) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
PubChem CID170615950
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
SMILESC[C@]1(c2ccc(-n3cnnc3)cc2)c2ccccc2CCN1C(=O)N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H30N6O/c1-26(21-6-8-22(9-7-21)31-17-27-28-18-31)23-5-3-2-4-19(23)12-15-32(26)25(33)29-24-16-30-13-10-20(24)11-14-30/h2-9,17-18,20,24H,10-16H2,1H3,(H,29,33)/t24-,26+/m1/s1
InChIKeyWTZAFPUBFHNXTH-RSXGOPAZSA-N
XLogP3.19
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide (CID 170615950) is (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide is C[C@]1(c2ccc(-n3cnnc3)cc2)c2ccccc2CCN1C(=O)N[C@@H]1CN2CCC1CC2.
What is the InChIKey of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is WTZAFPUBFHNXTH-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H30N6O/c1-26(21-6-8-22(9-7-21)31-17-27-28-18-31)23-5-3-2-4-19(23)12-15-32(26)25(33)29-24-16-30-13-10-20(24)11-14-30/h2-9,17-18,20,24H,10-16H2,1H3,(H,29,33)/t24-,26+/m1/s1.
What are the key properties of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide?
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 170615950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).