7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one

C25H32N4O2 — CID 134558960

IUPAC7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/N=C/C(=C\C(=C)c1cc(=O)n2cc(C3CCN(CCO)CC3)ccc2n1)CC
InChIInChI=1S/C25H32N4O2/c1-5-20(16-26-18(2)3)14-19(4)23-15-25(31)29-17-22(6-7-24(29)27-23)21-8-10-28(11-9-21)12-13-30/h6-7,14-17,21,30H,2,4-5,8-13H2,1,3H3/b20-14-,26-16+
InChIKeyPMYOXENVRCFRTH-DMLYRIPMSA-N
MW420.56 g/mol
LogP3.82
Rot. Bonds8

About 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one

7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 134558960) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID134558960
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/N=C/C(=C\C(=C)c1cc(=O)n2cc(C3CCN(CCO)CC3)ccc2n1)CC
InChIInChI=1S/C25H32N4O2/c1-5-20(16-26-18(2)3)14-19(4)23-15-25(31)29-17-22(6-7-24(29)27-23)21-8-10-28(11-9-21)12-13-30/h6-7,14-17,21,30H,2,4-5,8-13H2,1,3H3/b20-14-,26-16+
InChIKeyPMYOXENVRCFRTH-DMLYRIPMSA-N
XLogP3.82
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one (CID 134558960) is 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one is C=C(C)/N=C/C(=C\C(=C)c1cc(=O)n2cc(C3CCN(CCO)CC3)ccc2n1)CC.
What is the InChIKey of 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PMYOXENVRCFRTH-DMLYRIPMSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-5-20(16-26-18(2)3)14-19(4)23-15-25(31)29-17-22(6-7-24(29)27-23)21-8-10-28(11-9-21)12-13-30/h6-7,14-17,21,30H,2,4-5,8-13H2,1,3H3/b20-14-,26-16+.
What are the key properties of 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one?
7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 420.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(3Z)-4-(prop-1-en-2-yliminomethyl)hexa-1,3-dien-2-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 134558960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).