2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C29H25ClN4O2 — CID 135866581

IUPAC2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1c[nH]c3ccc(OCc4ccccc4)cc13)C2
InChIInChI=1S/C29H25ClN4O2/c30-22-8-6-20(7-9-22)28-32-27-17-34(13-12-24(27)29(35)33-28)16-21-15-31-26-11-10-23(14-25(21)26)36-18-19-4-2-1-3-5-19/h1-11,14-15,31H,12-13,16-18H2,(H,32,33,35)
InChIKeyZAYPPLRPJCFBJR-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.71
Rot. Bonds6

About 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866581) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866581
Molecular FormulaC29H25ClN4O2
Molecular Weight497.00 g/mol
Exact Mass496.17
IUPAC Name2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1c[nH]c3ccc(OCc4ccccc4)cc13)C2
InChIInChI=1S/C29H25ClN4O2/c30-22-8-6-20(7-9-22)28-32-27-17-34(13-12-24(27)29(35)33-28)16-21-15-31-26-11-10-23(14-25(21)26)36-18-19-4-2-1-3-5-19/h1-11,14-15,31H,12-13,16-18H2,(H,32,33,35)
InChIKeyZAYPPLRPJCFBJR-UHFFFAOYSA-N
XLogP5.71
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-6-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861371
7-[(5-methoxy-1H-indol-3-yl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866667
2-amino-6-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861360
7-[(5-chloro-1H-indol-3-yl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866631
2-(4-chlorophenyl)-7-[(2-ethylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864441
7-[(5-chloro-1H-indol-3-yl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866613
2-(4-chlorophenyl)-7-[(2-fluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864521
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864567
7-[(6-methoxy-1H-indol-3-yl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681074
methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate
CID 135865861

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866581) is 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1c[nH]c3ccc(OCc4ccccc4)cc13)C2.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZAYPPLRPJCFBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c30-22-8-6-20(7-9-22)28-32-27-17-34(13-12-24(27)29(35)33-28)16-21-15-31-26-11-10-23(14-25(21)26)36-18-19-4-2-1-3-5-19/h1-11,14-15,31H,12-13,16-18H2,(H,32,33,35).
What are the key properties of 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 497.00 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).