6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C29H36N4O — CID 71238853

IUPAC6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCO[C@@H]1CCN(c2nc(-c3c(C)cccc3C)nc3c2CN(Cc2ccccc2)CC3)[C@H](C)C1
InChIInChI=1S/C29H36N4O/c1-20-9-8-10-21(2)27(20)28-30-26-14-15-32(18-23-11-6-5-7-12-23)19-25(26)29(31-28)33-16-13-24(34-4)17-22(33)3/h5-12,22,24H,13-19H2,1-4H3/t22-,24-/m1/s1
InChIKeyZLPPRJVLKUAQSF-ISKFKSNPSA-N
MW456.63 g/mol
LogP5.32
Rot. Bonds5

About 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71238853) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID71238853
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCO[C@@H]1CCN(c2nc(-c3c(C)cccc3C)nc3c2CN(Cc2ccccc2)CC3)[C@H](C)C1
InChIInChI=1S/C29H36N4O/c1-20-9-8-10-21(2)27(20)28-30-26-14-15-32(18-23-11-6-5-7-12-23)19-25(26)29(31-28)33-16-13-24(34-4)17-22(33)3/h5-12,22,24H,13-19H2,1-4H3/t22-,24-/m1/s1
InChIKeyZLPPRJVLKUAQSF-ISKFKSNPSA-N
XLogP5.32
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71238853) is 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CO[C@@H]1CCN(c2nc(-c3c(C)cccc3C)nc3c2CN(Cc2ccccc2)CC3)[C@H](C)C1.
What is the InChIKey of 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is ZLPPRJVLKUAQSF-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H36N4O/c1-20-9-8-10-21(2)27(20)28-30-26-14-15-32(18-23-11-6-5-7-12-23)19-25(26)29(31-28)33-16-13-24(34-4)17-22(33)3/h5-12,22,24H,13-19H2,1-4H3/t22-,24-/m1/s1.
What are the key properties of 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 456.63 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71238853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).