1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H27N5O2 — CID 174219918

IUPAC1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCN(C(C)c2ccccc2O)C3)CC1
InChIInChI=1S/C22H27N5O2/c1-3-21(29)25-10-12-26(13-11-25)22-18-8-9-27(14-19(18)23-15-24-22)16(2)17-6-4-5-7-20(17)28/h3-7,15-16,28H,1,8-14H2,2H3
InChIKeyLGLCUOSCOLXFFH-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.14
Rot. Bonds4

About 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 174219918) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID174219918
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCN(C(C)c2ccccc2O)C3)CC1
InChIInChI=1S/C22H27N5O2/c1-3-21(29)25-10-12-26(13-11-25)22-18-8-9-27(14-19(18)23-15-24-22)16(2)17-6-4-5-7-20(17)28/h3-7,15-16,28H,1,8-14H2,2H3
InChIKeyLGLCUOSCOLXFFH-UHFFFAOYSA-N
XLogP2.14
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 174219918) is 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CCN(C(C)c2ccccc2O)C3)CC1.
What is the InChIKey of 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LGLCUOSCOLXFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-21(29)25-10-12-26(13-11-25)22-18-8-9-27(14-19(18)23-15-24-22)16(2)17-6-4-5-7-20(17)28/h3-7,15-16,28H,1,8-14H2,2H3.
What are the key properties of 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 393.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174219918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).