1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

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

1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124992065) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name	1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID	124992065
Molecular Formula	C26H36N6O
Molecular Weight	448.62 g/mol
Exact Mass	448.30
IUPAC Name	1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILES	CCN1CCCc2cc(CN3CCc4nc([C@@H]5CCN(C(C)=O)C5)nc(NC)c4C3)ccc21
InChI	InChI=1S/C26H36N6O/c1-4-31-11-5-6-20-14-19(7-8-24(20)31)15-30-12-10-23-22(17-30)26(27-3)29-25(28-23)21-9-13-32(16-21)18(2)33/h7-8,14,21H,4-6,9-13,15-17H2,1-3H3,(H,27,28,29)/t21-/m1/s1
InChIKey	PNRLBOVHVHIKDS-OAQYLSRUSA-N
XLogP	3.18
TPSA	64.60 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 124992065) is 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CCN1CCCc2cc(CN3CCc4nc([C@@H]5CCN(C(C)=O)C5)nc(NC)c4C3)ccc21.

What is the InChIKey of 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is PNRLBOVHVHIKDS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36N6O/c1-4-31-11-5-6-20-14-19(7-8-24(20)31)15-30-12-10-23-22(17-30)26(27-3)29-25(28-23)21-9-13-32(16-21)18(2)33/h7-8,14,21H,4-6,9-13,15-17H2,1-3H3,(H,27,28,29)/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 448.62 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[6-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124992065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).