2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione

About 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione

2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione (PubChem CID 158510839) has the molecular formula C41H42Cl2N4O4 and a molecular weight of 725.72 g/mol. Its IUPAC name is 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione.

Molecular Properties

Compound Name	2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione
PubChem CID	158510839
Molecular Formula	C41H42Cl2N4O4
Molecular Weight	725.72 g/mol
Exact Mass	724.26
IUPAC Name	2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione
SMILES	O=C(CCCCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChI	InChI=1S/C41H42Cl2N4O4/c42-30-15-17-33-35(24-30)44-26-47(40(33)50)25-41(51)18-20-46(21-19-41)39(49)29(22-27-8-2-1-3-9-27)10-4-7-13-37(48)28-14-16-32-36(23-28)45-34-12-6-5-11-31(34)38(32)43/h1-3,8-9,14-17,23-24,26,29,51H,4-7,10-13,18-22,25H2
InChIKey	HLAKVZOLRALKJS-UHFFFAOYSA-N
XLogP	7.79
TPSA	105.39 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.72
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

The IUPAC name of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione (CID 158510839) is 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione.

What is the SMILES notation for 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

The canonical SMILES for 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione is O=C(CCCCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3.

What is the InChIKey of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

The InChIKey is HLAKVZOLRALKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42Cl2N4O4/c42-30-15-17-33-35(24-30)44-26-47(40(33)50)25-41(51)18-20-46(21-19-41)39(49)29(22-27-8-2-1-3-9-27)10-4-7-13-37(48)28-14-16-32-36(23-28)45-34-12-6-5-11-31(34)38(32)43/h1-3,8-9,14-17,23-24,26,29,51H,4-7,10-13,18-22,25H2.

What are the key properties of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione has a molecular weight of 725.72 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione is sourced from PubChem (CID 158510839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).