3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one

C23H28N4O2 — CID 11494881

IUPAC3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]pyrido[3,2-d]pyrimidin-4-one
SMILESC[C@H]1CCCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(C(=O)N3C)N=CC=C4
InChIInChI=1S/C23H28N4O2/c1-17-6-4-13-27(16-17)14-5-15-29-19-10-8-18(9-11-19)22-25-20-7-3-12-24-21(20)23(28)26(22)2/h3,7-12,17H,4-6,13-16H2,1-2H3/t17-/m0/s1
InChIKeyVPWYITSKFZXNBA-KRWDZBQOSA-N
MW392.50 g/mol
LogP3.40
Rot. Bonds6

About 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one

3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one (PubChem CID 11494881) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one
PubChem CID11494881
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]pyrido[3,2-d]pyrimidin-4-one
SMILESC[C@H]1CCCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(C(=O)N3C)N=CC=C4
InChIInChI=1S/C23H28N4O2/c1-17-6-4-13-27(16-17)14-5-15-29-19-10-8-18(9-11-19)22-25-20-7-3-12-24-21(20)23(28)26(22)2/h3,7-12,17H,4-6,13-16H2,1-2H3/t17-/m0/s1
InChIKeyVPWYITSKFZXNBA-KRWDZBQOSA-N
XLogP3.40
TPSA58.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity587

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrido[3,4-d]pyrimidin-4(3H)-one, 2-[4-[(1-cyclobutyl-4-piperidinyl)oxy]phenyl]-8-methoxy-3-methyl-
CID 11539020
2-(2-Propoxy-phenyl)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135504134
Dipyridodiazepinone deriv. 60
CID 463579
Nevirapin 2,4-Disubstituted deriv. 11g
CID 464561
2-methyl-6-(4-phenylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 57391293
(4-Ethoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 891507
(4-Methoxyphenyl)(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)methanone hydrochloride
CID 24761156
3-(4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl)-2-methylpyrido[4,3-d]pyrimidin-4(3H)-one
CID 23151208
3-(4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl)-2-methylpyrido[3,4-d]pyrimidin-4(3H)-one
CID 23151312
3-(4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl)-2-methylpyrido[3,2-d]pyrimidin-4(3H)-one
CID 23151337
3-[[2-Oxo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide
CID 44425932
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883301

Frequently Asked Questions

What is the IUPAC name of 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one?
The IUPAC name of 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one (CID 11494881) is 3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one?
The canonical SMILES for 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one is C[C@H]1CCCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(C(=O)N3C)N=CC=C4.
What is the InChIKey of 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one?
The InChIKey is VPWYITSKFZXNBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17-6-4-13-27(16-17)14-5-15-29-19-10-8-18(9-11-19)22-25-20-7-3-12-24-21(20)23(28)26(22)2/h3,7-12,17H,4-6,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one?
3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one has a molecular weight of 392.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methyl-2-(4-{3-[(3S)-3-methylpiperidin-1-yl]propoxy}phenyl)pyrido[3,2-d]pyrimidin-4(3H)-one is sourced from PubChem (CID 11494881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).