3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

C26H31N3O2 — CID 22509217

IUPAC3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(C#CCN2CCC3=C(C2)CN(Cc2ccccc2)CN3C)cc1OC
InChIInChI=1S/C26H31N3O2/c1-27-20-29(17-22-8-5-4-6-9-22)19-23-18-28(15-13-24(23)27)14-7-10-21-11-12-25(30-2)26(16-21)31-3/h4-6,8-9,11-12,16H,13-15,17-20H2,1-3H3
InChIKeyKPKFYYXLASSEEG-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.42
Rot. Bonds5

About 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (PubChem CID 22509217) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
PubChem CID22509217
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(C#CCN2CCC3=C(C2)CN(Cc2ccccc2)CN3C)cc1OC
InChIInChI=1S/C26H31N3O2/c1-27-20-29(17-22-8-5-4-6-9-22)19-23-18-28(15-13-24(23)27)14-7-10-21-11-12-25(30-2)26(16-21)31-3/h4-6,8-9,11-12,16H,13-15,17-20H2,1-3H3
InChIKeyKPKFYYXLASSEEG-UHFFFAOYSA-N
XLogP3.42
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
CID 22509132
3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
CID 22508988
1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
CID 22509128
4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
CID 22508982
2-[3-(3-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-6-yl)prop-1-ynyl]-1,3-benzoxazole
CID 22509200
3-(1-benzofuran-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
CID 22509181
3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 22509166
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
(Z)-N-(4-benzylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)methanimine
CID 5413985
4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
CID 22509195
2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 68917206
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (CID 22509217) is 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is COc1ccc(C#CCN2CCC3=C(C2)CN(Cc2ccccc2)CN3C)cc1OC.
What is the InChIKey of 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The InChIKey is KPKFYYXLASSEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-27-20-29(17-22-8-5-4-6-9-22)19-23-18-28(15-13-24(23)27)14-7-10-21-11-12-25(30-2)26(16-21)31-3/h4-6,8-9,11-12,16H,13-15,17-20H2,1-3H3.
What are the key properties of 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine has a molecular weight of 417.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[3-(3,4-dimethoxyphenyl)prop-2-ynyl]-1-methyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 22509217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).