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

C31H39ClN6O4 — CID 137496103

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

[5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol (PubChem CID 137496103) has the molecular formula C31H39ClN6O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is [5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol.

Molecular Properties

• Compound Name: [5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol
• PubChem CID: 137496103
• Molecular Formula: C31H39ClN6O4
• Molecular Weight: 595.14 g/mol
• Exact Mass: 594.27
• IUPAC Name: [5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol
• SMILES: Nc1nc2c(c(N3CCN(CCOCC4CCC(C(O)O)N4)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
• InChI: InChI=1S/C31H39ClN6O4/c32-22-4-1-20(2-5-22)18-42-24-7-9-25-21(17-24)3-8-26-28(25)35-31(33)36-29(26)38-13-11-37(12-14-38)15-16-41-19-23-6-10-27(34-23)30(39)40/h1-2,4-5,7,9,17,23,27,30,34,39-40H,3,6,8,10-16,18-19H2,(H2,33,35,36)
• InChIKey: YEBUZUCVHMXSDA-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.14
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol (CID 137496103) is [5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol.

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

The canonical SMILES for [5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol is Nc1nc2c(c(N3CCN(CCOCC4CCC(C(O)O)N4)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2.

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

The InChIKey is YEBUZUCVHMXSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O4/c32-22-4-1-20(2-5-22)18-42-24-7-9-25-21(17-24)3-8-26-28(25)35-31(33)36-29(26)38-13-11-37(12-14-38)15-16-41-19-23-6-10-27(34-23)30(39)40/h1-2,4-5,7,9,17,23,27,30,34,39-40H,3,6,8,10-16,18-19H2,(H2,33,35,36).

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

[5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol has a molecular weight of 595.14 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]pyrrolidin-2-yl]methanediol is sourced from PubChem (CID 137496103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).