2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid

C27H26N4O3 — CID 163212713

IUPAC2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid
SMILESCN1CCC(c2ccc(-c3cnc4c(=O)n(C(C(=O)O)c5ccccc5)cnc4c3)cc2)CC1
InChIInChI=1S/C27H26N4O3/c1-30-13-11-20(12-14-30)18-7-9-19(10-8-18)22-15-23-24(28-16-22)26(32)31(17-29-23)25(27(33)34)21-5-3-2-4-6-21/h2-10,15-17,20,25H,11-14H2,1H3,(H,33,34)
InChIKeyQTCUSWACGRDJHX-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.94
Rot. Bonds5

About 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid

2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid (PubChem CID 163212713) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid
PubChem CID163212713
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid
SMILESCN1CCC(c2ccc(-c3cnc4c(=O)n(C(C(=O)O)c5ccccc5)cnc4c3)cc2)CC1
InChIInChI=1S/C27H26N4O3/c1-30-13-11-20(12-14-30)18-7-9-19(10-8-18)22-15-23-24(28-16-22)26(32)31(17-29-23)25(27(33)34)21-5-3-2-4-6-21/h2-10,15-17,20,25H,11-14H2,1H3,(H,33,34)
InChIKeyQTCUSWACGRDJHX-UHFFFAOYSA-N
XLogP3.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid?
The IUPAC name of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid (CID 163212713) is 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid is CN1CCC(c2ccc(-c3cnc4c(=O)n(C(C(=O)O)c5ccccc5)cnc4c3)cc2)CC1.
What is the InChIKey of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid?
The InChIKey is QTCUSWACGRDJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-30-13-11-20(12-14-30)18-7-9-19(10-8-18)22-15-23-24(28-16-22)26(32)31(17-29-23)25(27(33)34)21-5-3-2-4-6-21/h2-10,15-17,20,25H,11-14H2,1H3,(H,33,34).
What are the key properties of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid?
2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid has a molecular weight of 454.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 163212713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).