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

C33H40ClN5O4 — CID 142747206

IUPAC3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(COCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1
InChIInChI=1S/C33H40ClN5O4/c1-33(31(40)41)11-10-23(19-33)20-42-17-16-38-12-14-39(15-13-38)30-28-8-4-24-18-26(43-21-22-2-5-25(34)6-3-22)7-9-27(24)29(28)36-32(35)37-30/h2-3,5-7,9,18,23H,4,8,10-17,19-21H2,1H3,(H,40,41)(H2,35,36,37)
InChIKeyMGPAVFIHHYWVAT-UHFFFAOYSA-N
MW606.17 g/mol
LogP5.09
Rot. Bonds10

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

3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 142747206) has the molecular formula C33H40ClN5O4 and a molecular weight of 606.17 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]-1-methylcyclopentane-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]-1-methylcyclopentane-1-carboxylic acid
PubChem CID142747206
Molecular FormulaC33H40ClN5O4
Molecular Weight606.17 g/mol
Exact Mass605.28
IUPAC Name3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(COCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1
InChIInChI=1S/C33H40ClN5O4/c1-33(31(40)41)11-10-23(19-33)20-42-17-16-38-12-14-39(15-13-38)30-28-8-4-24-18-26(43-21-22-2-5-25(34)6-3-22)7-9-27(24)29(28)36-32(35)37-30/h2-3,5-7,9,18,23H,4,8,10-17,19-21H2,1H3,(H,40,41)(H2,35,36,37)
InChIKeyMGPAVFIHHYWVAT-UHFFFAOYSA-N
XLogP5.09
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 55.09
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]-1-methylcyclopentane-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]-1-methylcyclopentane-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]-1-methylcyclopentane-1-carboxylic acid (CID 142747206) is 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]-1-methylcyclopentane-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]-1-methylcyclopentane-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]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(COCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)C1.
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]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is MGPAVFIHHYWVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O4/c1-33(31(40)41)11-10-23(19-33)20-42-17-16-38-12-14-39(15-13-38)30-28-8-4-24-18-26(43-21-22-2-5-25(34)6-3-22)7-9-27(24)29(28)36-32(35)37-30/h2-3,5-7,9,18,23H,4,8,10-17,19-21H2,1H3,(H,40,41)(H2,35,36,37).
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]-1-methylcyclopentane-1-carboxylic acid?
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 606.17 g/mol, XLogP of 5.09, 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]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 142747206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).