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

C33H40ClN5O4 — CID 135389229

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

4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 135389229) has the molecular formula C33H40ClN5O4 and a molecular weight of 606.17 g/mol. Its IUPAC name is 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 135389229
• Molecular Formula: C33H40ClN5O4
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.28
• IUPAC Name: 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(OCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)CC1
• InChI: InChI=1S/C33H40ClN5O4/c1-33(31(40)41)12-10-25(11-13-33)42-19-18-38-14-16-39(17-15-38)30-28-8-4-23-20-26(43-21-22-2-5-24(34)6-3-22)7-9-27(23)29(28)36-32(35)37-30/h2-3,5-7,9,20,25H,4,8,10-19,21H2,1H3,(H,40,41)(H2,35,36,37)
• InChIKey: FHRPISCUKXKXEF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid (CID 135389229) is 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(OCCN2CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC2)CC1.

What is the InChIKey of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is FHRPISCUKXKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O4/c1-33(31(40)41)12-10-25(11-13-33)42-19-18-38-14-16-39(17-15-38)30-28-8-4-23-20-26(43-21-22-2-5-24(34)6-3-22)7-9-27(23)29(28)36-32(35)37-30/h2-3,5-7,9,20,25H,4,8,10-19,21H2,1H3,(H,40,41)(H2,35,36,37).

What are the key properties of 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 606.17 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 135389229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).