1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile

C30H32N6O2 — CID 53303659

About 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile

1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile (PubChem CID 53303659) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
• PubChem CID: 53303659
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
• SMILES: Cc1ccnc(C2(C#N)CCN(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccncc34)CC2)c1
• InChI: InChI=1S/C30H32N6O2/c1-20-6-11-33-27(14-20)30(18-31)8-12-35(13-9-30)17-21-15-23-28(22-7-10-32-16-24(21)22)34-19-36(29(23)38)25-4-2-3-5-26(25)37/h6-7,10-11,14-16,19,25-26,37H,2-5,8-9,12-13,17H2,1H3/t25-,26-/m0/s1
• InChIKey: KYHPCTYJTVQITG-UIOOFZCWSA-N
• XLogP: 4.18
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile?

The IUPAC name of 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile (CID 53303659) is 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile.

What is the SMILES notation for 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile?

The canonical SMILES for 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile is Cc1ccnc(C2(C#N)CCN(Cc3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccncc34)CC2)c1.

What is the InChIKey of 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile?

The InChIKey is KYHPCTYJTVQITG-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-20-6-11-33-27(14-20)30(18-31)8-12-35(13-9-30)17-21-15-23-28(22-7-10-32-16-24(21)22)34-19-36(29(23)38)25-4-2-3-5-26(25)37/h6-7,10-11,14-16,19,25-26,37H,2-5,8-9,12-13,17H2,1H3/t25-,26-/m0/s1.

What are the key properties of 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile?

1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile has a molecular weight of 508.63 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile is sourced from PubChem (CID 53303659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).