7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine

C34H34N8 — CID 130431164

IUPAC7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCC(c2ccccc2)c2ccccc2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1
InChIInChI=1S/C34H34N8/c35-32-18-31(33-34(38-32)40-41-39-33)30(14-13-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)28-20-37-42(22-28)21-23-11-12-27-19-36-16-15-26(27)17-23/h1-12,17-18,20,22,29-30,36H,13-16,19,21H2,(H3,35,38,39,40,41)
InChIKeyGECJLUZMQVZJQN-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.57
Rot. Bonds9

About 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130431164) has the molecular formula C34H34N8 and a molecular weight of 554.70 g/mol. Its IUPAC name is 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130431164
Molecular FormulaC34H34N8
Molecular Weight554.70 g/mol
Exact Mass554.29
IUPAC Name7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCC(c2ccccc2)c2ccccc2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1
InChIInChI=1S/C34H34N8/c35-32-18-31(33-34(38-32)40-41-39-33)30(14-13-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)28-20-37-42(22-28)21-23-11-12-27-19-36-16-15-26(27)17-23/h1-12,17-18,20,22,29-30,36H,13-16,19,21H2,(H3,35,38,39,40,41)
InChIKeyGECJLUZMQVZJQN-UHFFFAOYSA-N
XLogP5.57
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130431164) is 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCC(c2ccccc2)c2ccccc2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1.
What is the InChIKey of 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is GECJLUZMQVZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8/c35-32-18-31(33-34(38-32)40-41-39-33)30(14-13-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)28-20-37-42(22-28)21-23-11-12-27-19-36-16-15-26(27)17-23/h1-12,17-18,20,22,29-30,36H,13-16,19,21H2,(H3,35,38,39,40,41).
What are the key properties of 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 554.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4,4-diphenyl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130431164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).