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

C28H30N8O — CID 130431151

IUPAC7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCOCc2ccccc2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1
InChIInChI=1S/C28H30N8O/c29-26-13-25(27-28(32-26)34-35-33-27)24(9-11-37-18-19-4-2-1-3-5-19)23-15-31-36(17-23)16-20-6-7-22-14-30-10-8-21(22)12-20/h1-7,12-13,15,17,24,30H,8-11,14,16,18H2,(H3,29,32,33,34,35)
InChIKeyINRMKJGJIVQJET-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.56
Rot. Bonds9

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

7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130431151) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130431151
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCOCc2ccccc2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1
InChIInChI=1S/C28H30N8O/c29-26-13-25(27-28(32-26)34-35-33-27)24(9-11-37-18-19-4-2-1-3-5-19)23-15-31-36(17-23)16-20-6-7-22-14-30-10-8-21(22)12-20/h1-7,12-13,15,17,24,30H,8-11,14,16,18H2,(H3,29,32,33,34,35)
InChIKeyINRMKJGJIVQJET-UHFFFAOYSA-N
XLogP3.56
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130431151) is 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCOCc2ccccc2)c2cnn(Cc3ccc4c(c3)CCNC4)c2)c2n[nH]nc2n1.
What is the InChIKey of 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is INRMKJGJIVQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c29-26-13-25(27-28(32-26)34-35-33-27)24(9-11-37-18-19-4-2-1-3-5-19)23-15-31-36(17-23)16-20-6-7-22-14-30-10-8-21(22)12-20/h1-7,12-13,15,17,24,30H,8-11,14,16,18H2,(H3,29,32,33,34,35).
What are the key properties of 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 494.60 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-phenylmethoxy-1-[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-4-yl]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130431151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).