methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate

C33H35ClN6O4 — CID 135389119

About methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate

methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate (PubChem CID 135389119) has the molecular formula C33H35ClN6O4 and a molecular weight of 615.13 g/mol. Its IUPAC name is methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate
• PubChem CID: 135389119
• Molecular Formula: C33H35ClN6O4
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.24
• IUPAC Name: methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(COCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)n1
• InChI: InChI=1S/C33H35ClN6O4/c1-42-32(41)29-4-2-3-25(36-29)21-43-18-17-39-13-15-40(16-14-39)31-28-11-7-23-19-26(44-20-22-5-8-24(34)9-6-22)10-12-27(23)30(28)37-33(35)38-31/h2-6,8-10,12,19H,7,11,13-18,20-21H2,1H3,(H2,35,37,38)
• InChIKey: OVRFPLKIIIUJLH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 115.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate (CID 135389119) is methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate is COC(=O)c1cccc(COCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)n1.

What is the InChIKey of methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate?

The InChIKey is OVRFPLKIIIUJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O4/c1-42-32(41)29-4-2-3-25(36-29)21-43-18-17-39-13-15-40(16-14-39)31-28-11-7-23-19-26(44-20-22-5-8-24(34)9-6-22)10-12-27(23)30(28)37-33(35)38-31/h2-6,8-10,12,19H,7,11,13-18,20-21H2,1H3,(H2,35,37,38).

What are the key properties of methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate?

methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate has a molecular weight of 615.13 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 135389119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).