4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C31H24ClN3O5 — CID 91219555

About 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91219555) has the molecular formula C31H24ClN3O5 and a molecular weight of 554.00 g/mol. Its IUPAC name is 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 91219555
• Molecular Formula: C31H24ClN3O5
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.14
• IUPAC Name: 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: C[C@@]12O[C@@](CCOc3ccnc4cc(Cl)ccc34)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
• InChI: InChI=1S/C31H24ClN3O5/c1-30-25(36)15-31(40-30,11-13-39-24-10-12-34-22-14-18(32)7-8-21(22)24)27-26(30)28(37)35(29(27)38)23-9-6-17(16-33)19-4-2-3-5-20(19)23/h2-10,12,14,25,36-38H,11,13,15H2,1H3/t25?,30-,31+/m1/s1
• InChIKey: SPQBTHUBJPLZRL-QLWBHHBCSA-N
• XLogP: 5.79
• TPSA: 120.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91219555) is 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@@]12O[C@@](CCOc3ccnc4cc(Cl)ccc34)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.

What is the InChIKey of 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The InChIKey is SPQBTHUBJPLZRL-QLWBHHBCSA-N. The full InChI is InChI=1S/C31H24ClN3O5/c1-30-25(36)15-31(40-30,11-13-39-24-10-12-34-22-14-18(32)7-8-21(22)24)27-26(30)28(37)35(29(27)38)23-9-6-17(16-33)19-4-2-3-5-20(19)23/h2-10,12,14,25,36-38H,11,13,15H2,1H3/t25?,30-,31+/m1/s1.

What are the key properties of 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 554.00 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91219555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).