1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C23H30N4O2 — CID 95850622

IUPAC1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc([C@@H]3CCCN(CCOc4ccccc4C)C3)ncc2C1
InChIInChI=1S/C23H30N4O2/c1-17-6-3-4-8-22(17)29-13-12-26-10-5-7-19(15-26)23-24-14-20-16-27(18(2)28)11-9-21(20)25-23/h3-4,6,8,14,19H,5,7,9-13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyQKRVXISDZCIXKA-LJQANCHMSA-N
MW394.52 g/mol
LogP2.95
Rot. Bonds5

About 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 95850622) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID95850622
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc([C@@H]3CCCN(CCOc4ccccc4C)C3)ncc2C1
InChIInChI=1S/C23H30N4O2/c1-17-6-3-4-8-22(17)29-13-12-26-10-5-7-19(15-26)23-24-14-20-16-27(18(2)28)11-9-21(20)25-23/h3-4,6,8,14,19H,5,7,9-13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyQKRVXISDZCIXKA-LJQANCHMSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 95850622) is 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc([C@@H]3CCCN(CCOc4ccccc4C)C3)ncc2C1.
What is the InChIKey of 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is QKRVXISDZCIXKA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17-6-3-4-8-22(17)29-13-12-26-10-5-7-19(15-26)23-24-14-20-16-27(18(2)28)11-9-21(20)25-23/h3-4,6,8,14,19H,5,7,9-13,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 95850622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).