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

C25H28N6O2 — CID 137175253

IUPAC8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIInChI=1S/C25H28N6O2/c1-33-21-4-2-3-19(14-21)13-18-6-10-30(11-7-18)12-8-20-15-29-31(16-20)24-23-22(5-9-26-24)25(32)28-17-27-23/h2-5,9,14-18H,6-8,10-13H2,1H3,(H,27,28,32)
InChIKeyLHYVGHNYNLLNOV-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.01
Rot. Bonds7

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

8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137175253) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137175253
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIInChI=1S/C25H28N6O2/c1-33-21-4-2-3-19(14-21)13-18-6-10-30(11-7-18)12-8-20-15-29-31(16-20)24-23-22(5-9-26-24)25(32)28-17-27-23/h2-5,9,14-18H,6-8,10-13H2,1H3,(H,27,28,32)
InChIKeyLHYVGHNYNLLNOV-UHFFFAOYSA-N
XLogP3.01
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.01
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-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137175253) is 8-[4-[2-[4-[(3-methoxyphenyl)methyl]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-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is COc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1.
What is the InChIKey of 8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LHYVGHNYNLLNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-33-21-4-2-3-19(14-21)13-18-6-10-30(11-7-18)12-8-20-15-29-31(16-20)24-23-22(5-9-26-24)25(32)28-17-27-23/h2-5,9,14-18H,6-8,10-13H2,1H3,(H,27,28,32).
What are the key properties of 8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 444.54 g/mol, XLogP of 3.01, 7 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-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137175253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).