3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid

C32H38ClN5O4 — CID 135389380

IUPAC3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid
SMILESNc1nc2c(c(N3CCN(CCOCC4CCC(C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
InChIInChI=1S/C32H38ClN5O4/c33-25-6-2-21(3-7-25)20-42-26-8-10-27-23(18-26)5-9-28-29(27)35-32(34)36-30(28)38-13-11-37(12-14-38)15-16-41-19-22-1-4-24(17-22)31(39)40/h2-3,6-8,10,18,22,24H,1,4-5,9,11-17,19-20H2,(H,39,40)(H2,34,35,36)
InChIKeyCNXIMWZPBXFITF-UHFFFAOYSA-N
MW592.14 g/mol
LogP4.70
Rot. Bonds10

About 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid

3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 135389380) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid
PubChem CID135389380
Molecular FormulaC32H38ClN5O4
Molecular Weight592.14 g/mol
Exact Mass591.26
IUPAC Name3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid
SMILESNc1nc2c(c(N3CCN(CCOCC4CCC(C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
InChIInChI=1S/C32H38ClN5O4/c33-25-6-2-21(3-7-25)20-42-26-8-10-27-23(18-26)5-9-28-29(27)35-32(34)36-30(28)38-13-11-37(12-14-38)15-16-41-19-22-1-4-24(17-22)31(39)40/h2-3,6-8,10,18,22,24H,1,4-5,9,11-17,19-20H2,(H,39,40)(H2,34,35,36)
InChIKeyCNXIMWZPBXFITF-UHFFFAOYSA-N
XLogP4.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.14
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid (CID 135389380) is 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid is Nc1nc2c(c(N3CCN(CCOCC4CCC(C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2.
What is the InChIKey of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is CNXIMWZPBXFITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c33-25-6-2-21(3-7-25)20-42-26-8-10-27-23(18-26)5-9-28-29(27)35-32(34)36-30(28)38-13-11-37(12-14-38)15-16-41-19-22-1-4-24(17-22)31(39)40/h2-3,6-8,10,18,22,24H,1,4-5,9,11-17,19-20H2,(H,39,40)(H2,34,35,36).
What are the key properties of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid?
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 592.14 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 135389380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).