8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C28H27N7O — CID 155558717

IUPAC8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6ccccn6)c5)CC4)cn3)nccc12
InChIInChI=1S/C28H27N7O/c36-28-24-7-12-30-27(26(24)31-19-32-28)35-18-20(17-33-35)8-13-34-14-9-21(10-15-34)22-4-3-5-23(16-22)25-6-1-2-11-29-25/h1-7,11-12,16-19,21H,8-10,13-15H2,(H,31,32,36)
InChIKeyAYSIHEFQSAIYGY-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.99
Rot. Bonds6

About 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155558717) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155558717
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6ccccn6)c5)CC4)cn3)nccc12
InChIInChI=1S/C28H27N7O/c36-28-24-7-12-30-27(26(24)31-19-32-28)35-18-20(17-33-35)8-13-34-14-9-21(10-15-34)22-4-3-5-23(16-22)25-6-1-2-11-29-25/h1-7,11-12,16-19,21H,8-10,13-15H2,(H,31,32,36)
InChIKeyAYSIHEFQSAIYGY-UHFFFAOYSA-N
XLogP3.99
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 155558717) is 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6ccccn6)c5)CC4)cn3)nccc12.
What is the InChIKey of 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AYSIHEFQSAIYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c36-28-24-7-12-30-27(26(24)31-19-32-28)35-18-20(17-33-35)8-13-34-14-9-21(10-15-34)22-4-3-5-23(16-22)25-6-1-2-11-29-25/h1-7,11-12,16-19,21H,8-10,13-15H2,(H,31,32,36).
What are the key properties of 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 477.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-(3-pyridin-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155558717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).