6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one

C28H31N5O2 — CID 163656750

About 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one

6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one (PubChem CID 163656750) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one
• PubChem CID: 163656750
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one
• SMILES: C/N=C/C(=CN)c1ccc(Cc2cc3c(c4ccccc24)NCN([C@H]2CCCC[C@@H]2O)C3=O)cn1
• InChI: InChI=1S/C28H31N5O2/c1-30-16-20(14-29)24-11-10-18(15-31-24)12-19-13-23-27(22-7-3-2-6-21(19)22)32-17-33(28(23)35)25-8-4-5-9-26(25)34/h2-3,6-7,10-11,13-16,25-26,32,34H,4-5,8-9,12,17,29H2,1H3/b20-14?,30-16+/t25-,26-/m0/s1
• InChIKey: DHPXURIPADPXPC-PJXPUSHCSA-N
• XLogP: 3.95
• TPSA: 103.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one?

The IUPAC name of 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one (CID 163656750) is 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one.

What is the SMILES notation for 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one?

The canonical SMILES for 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one is C/N=C/C(=CN)c1ccc(Cc2cc3c(c4ccccc24)NCN([C@H]2CCCC[C@@H]2O)C3=O)cn1.

What is the InChIKey of 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one?

The InChIKey is DHPXURIPADPXPC-PJXPUSHCSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-30-16-20(14-29)24-11-10-18(15-31-24)12-19-13-23-27(22-7-3-2-6-21(19)22)32-17-33(28(23)35)25-8-4-5-9-26(25)34/h2-3,6-7,10-11,13-16,25-26,32,34H,4-5,8-9,12,17,29H2,1H3/b20-14?,30-16+/t25-,26-/m0/s1.

What are the key properties of 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one?

6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 469.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 163656750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).