1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

About 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92556228) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name	1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID	92556228
Molecular Formula	C22H28N4O2
Molecular Weight	380.49 g/mol
Exact Mass	380.22
IUPAC Name	1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILES	CC(=O)N1CCC[C@H](c2ncc3c(n2)CCN(Cc2cc(C)ccc2O)C3)C1
InChI	InChI=1S/C22H28N4O2/c1-15-5-6-21(28)18(10-15)12-25-9-7-20-19(13-25)11-23-22(24-20)17-4-3-8-26(14-17)16(2)27/h5-6,10-11,17,28H,3-4,7-9,12-14H2,1-2H3/t17-/m0/s1
InChIKey	AWFAJEPMTBHYSR-KRWDZBQOSA-N
XLogP	2.77
TPSA	69.56 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92556228) is 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](c2ncc3c(n2)CCN(Cc2cc(C)ccc2O)C3)C1.

What is the InChIKey of 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is AWFAJEPMTBHYSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-5-6-21(28)18(10-15)12-25-9-7-20-19(13-25)11-23-22(24-20)17-4-3-8-26(14-17)16(2)27/h5-6,10-11,17,28H,3-4,7-9,12-14H2,1-2H3/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-[(2-hydroxy-5-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92556228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).