8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one

C31H35N5O2 — CID 170270268

IUPAC8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one
SMILESCC(NC1(C)CCC1)c1cc2c(=O)c(-c3cccc(C(c4nncn4C)C4CC4)c3)coc2c(C2CC2)n1
InChIInChI=1S/C31H35N5O2/c1-18(34-31(2)12-5-13-31)25-15-23-28(37)24(16-38-29(23)27(33-25)20-10-11-20)21-6-4-7-22(14-21)26(19-8-9-19)30-35-32-17-36(30)3/h4,6-7,14-20,26,34H,5,8-13H2,1-3H3
InChIKeyBNYYDUPPFZBDFE-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.00
Rot. Bonds8

About 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one

8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one (PubChem CID 170270268) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one
PubChem CID170270268
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one
SMILESCC(NC1(C)CCC1)c1cc2c(=O)c(-c3cccc(C(c4nncn4C)C4CC4)c3)coc2c(C2CC2)n1
InChIInChI=1S/C31H35N5O2/c1-18(34-31(2)12-5-13-31)25-15-23-28(37)24(16-38-29(23)27(33-25)20-10-11-20)21-6-4-7-22(14-21)26(19-8-9-19)30-35-32-17-36(30)3/h4,6-7,14-20,26,34H,5,8-13H2,1-3H3
InChIKeyBNYYDUPPFZBDFE-UHFFFAOYSA-N
XLogP6.00
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one?
The IUPAC name of 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one (CID 170270268) is 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one.
What is the SMILES notation for 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one?
The canonical SMILES for 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one is CC(NC1(C)CCC1)c1cc2c(=O)c(-c3cccc(C(c4nncn4C)C4CC4)c3)coc2c(C2CC2)n1.
What is the InChIKey of 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one?
The InChIKey is BNYYDUPPFZBDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-18(34-31(2)12-5-13-31)25-15-23-28(37)24(16-38-29(23)27(33-25)20-10-11-20)21-6-4-7-22(14-21)26(19-8-9-19)30-35-32-17-36(30)3/h4,6-7,14-20,26,34H,5,8-13H2,1-3H3.
What are the key properties of 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one?
8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one has a molecular weight of 509.65 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3-[3-[cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]pyrano[2,3-c]pyridin-4-one is sourced from PubChem (CID 170270268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).