8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C30H34F3N7O2 — CID 155510449

IUPAC8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIInChI=1S/C30H34F3N7O2/c31-30(32,33)25-16-21(2-7-39-11-13-42-14-12-39)15-24(17-25)23-4-9-38(10-5-23)8-3-22-18-37-40(19-22)28-27-26(1-6-34-28)29(41)36-20-35-27/h1,6,15-20,23H,2-5,7-14H2,(H,35,36,41)
InChIKeyOFBASLHLTNSWOV-UHFFFAOYSA-N
MW581.64 g/mol
LogP3.82
Rot. Bonds8

About 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155510449) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)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-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155510449
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC Name8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIInChI=1S/C30H34F3N7O2/c31-30(32,33)25-16-21(2-7-39-11-13-42-14-12-39)15-24(17-25)23-4-9-38(10-5-23)8-3-22-18-37-40(19-22)28-27-26(1-6-34-28)29(41)36-20-35-27/h1,6,15-20,23H,2-5,7-14H2,(H,35,36,41)
InChIKeyOFBASLHLTNSWOV-UHFFFAOYSA-N
XLogP3.82
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)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-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 155510449) is 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)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-morpholin-4-ylethyl)-5-(trifluoromethyl)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-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12.
What is the InChIKey of 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OFBASLHLTNSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c31-30(32,33)25-16-21(2-7-39-11-13-42-14-12-39)15-24(17-25)23-4-9-38(10-5-23)8-3-22-18-37-40(19-22)28-27-26(1-6-34-28)29(41)36-20-35-27/h1,6,15-20,23H,2-5,7-14H2,(H,35,36,41).
What are the key properties of 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 581.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155510449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).