2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C27H32N4O4 — CID 135564787

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
InChIKeyMYTWFJKBZGMYCS-NQIIRXRSSA-N
MW476.58 g/mol
LogP3.82
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135564787) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135564787
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
InChIKeyMYTWFJKBZGMYCS-NQIIRXRSSA-N
XLogP3.82
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135564787) is 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is MYTWFJKBZGMYCS-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 476.58 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135564787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).