4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C30H36N6O2 — CID 170737061

IUPAC4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC1CC(c2cccc(-n3cc(C4CC4)c4cc(CNC5(CO)CCC5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C30H36N6O2/c1-19-13-30(14-19,28-34-32-18-35(28)2)21-5-3-6-23(11-21)36-16-25(20-7-8-20)24-12-22(33-26(24)27(36)38)15-31-29(17-37)9-4-10-29/h3,5-6,11-12,16,18-20,31,33,37H,4,7-10,13-15,17H2,1-2H3
InChIKeyPOADUZYZBMZHSZ-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.05
Rot. Bonds8

About 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170737061) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID170737061
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC1CC(c2cccc(-n3cc(C4CC4)c4cc(CNC5(CO)CCC5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C30H36N6O2/c1-19-13-30(14-19,28-34-32-18-35(28)2)21-5-3-6-23(11-21)36-16-25(20-7-8-20)24-12-22(33-26(24)27(36)38)15-31-29(17-37)9-4-10-29/h3,5-6,11-12,16,18-20,31,33,37H,4,7-10,13-15,17H2,1-2H3
InChIKeyPOADUZYZBMZHSZ-UHFFFAOYSA-N
XLogP4.05
TPSA100.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170737061) is 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is CC1CC(c2cccc(-n3cc(C4CC4)c4cc(CNC5(CO)CCC5)[nH]c4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is POADUZYZBMZHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-19-13-30(14-19,28-34-32-18-35(28)2)21-5-3-6-23(11-21)36-16-25(20-7-8-20)24-12-22(33-26(24)27(36)38)15-31-29(17-37)9-4-10-29/h3,5-6,11-12,16,18-20,31,33,37H,4,7-10,13-15,17H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 512.66 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170737061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).