7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C25H35N5O4 — CID 135698326

IUPAC7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(OCC(O)CNC(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C25H35N5O4/c1-5-33-21-11-10-19(34-14-18(31)13-26-15(2)3)12-20(21)23-28-25(32)22-16(4)27-24(30(22)29-23)17-8-6-7-9-17/h10-12,15,17-18,26,31H,5-9,13-14H2,1-4H3,(H,28,29,32)
InChIKeyCTLUIFWHYQBAHS-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.19
Rot. Bonds10

About 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135698326) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135698326
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(OCC(O)CNC(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C25H35N5O4/c1-5-33-21-11-10-19(34-14-18(31)13-26-15(2)3)12-20(21)23-28-25(32)22-16(4)27-24(30(22)29-23)17-8-6-7-9-17/h10-12,15,17-18,26,31H,5-9,13-14H2,1-4H3,(H,28,29,32)
InChIKeyCTLUIFWHYQBAHS-UHFFFAOYSA-N
XLogP3.19
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135698326) is 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(OCC(O)CNC(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is CTLUIFWHYQBAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-5-33-21-11-10-19(34-14-18(31)13-26-15(2)3)12-20(21)23-28-25(32)22-16(4)27-24(30(22)29-23)17-8-6-7-9-17/h10-12,15,17-18,26,31H,5-9,13-14H2,1-4H3,(H,28,29,32).
What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 469.59 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[2-ethoxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135698326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).