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

C26H30N6O — CID 155538517

IUPAC8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIInChI=1S/C26H30N6O/c1-18(2)21-4-3-5-22(14-21)20-8-12-31(13-9-20)11-7-19-15-30-32(16-19)25-24-23(6-10-27-25)26(33)29-17-28-24/h3-6,10,14-18,20H,7-9,11-13H2,1-2H3,(H,28,29,33)
InChIKeyRRZDZCQQAMZZMU-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.05
Rot. Bonds6

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

8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155538517) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 8-[4-[2-[4-(3-propan-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-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155538517
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIInChI=1S/C26H30N6O/c1-18(2)21-4-3-5-22(14-21)20-8-12-31(13-9-20)11-7-19-15-30-32(16-19)25-24-23(6-10-27-25)26(33)29-17-28-24/h3-6,10,14-18,20H,7-9,11-13H2,1-2H3,(H,28,29,33)
InChIKeyRRZDZCQQAMZZMU-UHFFFAOYSA-N
XLogP4.05
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-(3-propan-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-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 155538517) is 8-[4-[2-[4-(3-propan-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-propan-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-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1.
What is the InChIKey of 8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RRZDZCQQAMZZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-18(2)21-4-3-5-22(14-21)20-8-12-31(13-9-20)11-7-19-15-30-32(16-19)25-24-23(6-10-27-25)26(33)29-17-28-24/h3-6,10,14-18,20H,7-9,11-13H2,1-2H3,(H,28,29,33).
What are the key properties of 8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 442.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155538517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).