4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C29H23N3O6 — CID 68902786

IUPAC4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12O[C@](CCOc3nc4ccccc4o3)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C29H23N3O6/c1-28-22(33)14-29(38-28,12-13-36-27-31-19-8-4-5-9-21(19)37-27)24-23(28)25(34)32(26(24)35)20-11-10-16(15-30)17-6-2-3-7-18(17)20/h2-11,22-24,33H,12-14H2,1H3/t22-,23-,24+,28-,29+/m0/s1
InChIKeyBVMOQSREUMJQMB-LLDYCXCWSA-N
MW509.52 g/mol
LogP3.72
Rot. Bonds5

About 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 68902786) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID68902786
Molecular FormulaC29H23N3O6
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12O[C@](CCOc3nc4ccccc4o3)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C29H23N3O6/c1-28-22(33)14-29(38-28,12-13-36-27-31-19-8-4-5-9-21(19)37-27)24-23(28)25(34)32(26(24)35)20-11-10-16(15-30)17-6-2-3-7-18(17)20/h2-11,22-24,33H,12-14H2,1H3/t22-,23-,24+,28-,29+/m0/s1
InChIKeyBVMOQSREUMJQMB-LLDYCXCWSA-N
XLogP3.72
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 68902786) is 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@]12O[C@](CCOc3nc4ccccc4o3)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is BVMOQSREUMJQMB-LLDYCXCWSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-28-22(33)14-29(38-28,12-13-36-27-31-19-8-4-5-9-21(19)37-27)24-23(28)25(34)32(26(24)35)20-11-10-16(15-30)17-6-2-3-7-18(17)20/h2-11,22-24,33H,12-14H2,1H3/t22-,23-,24+,28-,29+/m0/s1.
What are the key properties of 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 509.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68902786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).