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

C27H32N6O2 — CID 155536799

IUPAC8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIInChI=1S/C27H32N6O2/c1-19(2)17-35-23-5-3-4-22(14-23)21-8-12-32(13-9-21)11-7-20-15-31-33(16-20)26-25-24(6-10-28-26)27(34)30-18-29-25/h3-6,10,14-16,18-19,21H,7-9,11-13,17H2,1-2H3,(H,29,30,34)
InChIKeyFSICLPHOMOJFQK-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.96
Rot. Bonds8

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

8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155536799) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155536799
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIInChI=1S/C27H32N6O2/c1-19(2)17-35-23-5-3-4-22(14-23)21-8-12-32(13-9-21)11-7-20-15-31-33(16-20)26-25-24(6-10-28-26)27(34)30-18-29-25/h3-6,10,14-16,18-19,21H,7-9,11-13,17H2,1-2H3,(H,29,30,34)
InChIKeyFSICLPHOMOJFQK-UHFFFAOYSA-N
XLogP3.96
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.96
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-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 155536799) is 8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is CC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1.
What is the InChIKey of 8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FSICLPHOMOJFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-19(2)17-35-23-5-3-4-22(14-23)21-8-12-32(13-9-21)11-7-20-15-31-33(16-20)26-25-24(6-10-28-26)27(34)30-18-29-25/h3-6,10,14-16,18-19,21H,7-9,11-13,17H2,1-2H3,(H,29,30,34).
What are the key properties of 8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 472.59 g/mol, XLogP of 3.96, 8 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-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155536799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).