4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C28H24ClN3O4 — CID 91197568

About 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91197568) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 91197568
• Molecular Formula: C28H24ClN3O4
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.15
• IUPAC Name: 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: CC[C@]12CC[C@](CCOc3ccc(Cl)cn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
• InChI: InChI=1S/C28H24ClN3O4/c1-2-27-11-12-28(36-27,13-14-35-22-10-8-18(29)16-31-22)24-23(27)25(33)32(26(24)34)21-9-7-17(15-30)19-5-3-4-6-20(19)21/h3-10,16,33-34H,2,11-14H2,1H3/t27-,28-/m1/s1
• InChIKey: WMRUABDVXPQFEJ-VSGBNLITSA-N
• XLogP: 6.06
• TPSA: 100.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91197568) is 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC[C@]12CC[C@](CCOc3ccc(Cl)cn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.

What is the InChIKey of 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The InChIKey is WMRUABDVXPQFEJ-VSGBNLITSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-2-27-11-12-28(36-27,13-14-35-22-10-8-18(29)16-31-22)24-23(27)25(33)32(26(24)34)21-9-7-17(15-30)19-5-3-4-6-20(19)21/h3-10,16,33-34H,2,11-14H2,1H3/t27-,28-/m1/s1.

What are the key properties of 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 501.97 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91197568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).