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

C32H32N8 — CID 130431137

IUPAC7-[4-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCCc2ccc3ccccc3c2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1
InChIInChI=1S/C32H32N8/c33-30-16-29(31-32(36-30)38-39-37-31)28(7-3-4-21-8-10-23-5-1-2-6-24(23)14-21)27-18-35-40(20-27)19-22-9-11-26-17-34-13-12-25(26)15-22/h1-2,5-6,8-11,14-16,18,20,28,34H,3-4,7,12-13,17,19H2,(H3,33,36,37,38,39)
InChIKeyWDIGQGKTBMRYBB-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.13
Rot. Bonds8

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

7-[4-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130431137) has the molecular formula C32H32N8 and a molecular weight of 528.66 g/mol. Its IUPAC name is 7-[4-naphthalen-2-yl-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-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130431137
Molecular FormulaC32H32N8
Molecular Weight528.66 g/mol
Exact Mass528.27
IUPAC Name7-[4-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCCc2ccc3ccccc3c2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1
InChIInChI=1S/C32H32N8/c33-30-16-29(31-32(36-30)38-39-37-31)28(7-3-4-21-8-10-23-5-1-2-6-24(23)14-21)27-18-35-40(20-27)19-22-9-11-26-17-34-13-12-25(26)15-22/h1-2,5-6,8-11,14-16,18,20,28,34H,3-4,7,12-13,17,19H2,(H3,33,36,37,38,39)
InChIKeyWDIGQGKTBMRYBB-UHFFFAOYSA-N
XLogP5.13
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-naphthalen-2-yl-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-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130431137) is 7-[4-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCCc2ccc3ccccc3c2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1.
What is the InChIKey of 7-[4-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is WDIGQGKTBMRYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8/c33-30-16-29(31-32(36-30)38-39-37-31)28(7-3-4-21-8-10-23-5-1-2-6-24(23)14-21)27-18-35-40(20-27)19-22-9-11-26-17-34-13-12-25(26)15-22/h1-2,5-6,8-11,14-16,18,20,28,34H,3-4,7,12-13,17,19H2,(H3,33,36,37,38,39).
What are the key properties of 7-[4-naphthalen-2-yl-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]butyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[4-naphthalen-2-yl-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 528.66 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-naphthalen-2-yl-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 130431137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).