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

C30H26N4O5 — CID 152941133

IUPAC4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCn1nc(OCCC23C[C@@H](O)C(C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)c2ccccc21
InChIInChI=1S/C30H26N4O5/c1-29-23(35)15-30(39-29,13-14-38-26-20-9-5-6-10-21(20)33(2)32-26)25-24(29)27(36)34(28(25)37)22-12-11-17(16-31)18-7-3-4-8-19(18)22/h3-12,23-25,35H,13-15H2,1-2H3/t23-,24-,25+,29?,30?/m1/s1
InChIKeyUMVCTAQKYLFADB-CGHKXIPFSA-N
MW522.56 g/mol
LogP3.47
Rot. Bonds5

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

4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 152941133) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID152941133
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCn1nc(OCCC23C[C@@H](O)C(C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)c2ccccc21
InChIInChI=1S/C30H26N4O5/c1-29-23(35)15-30(39-29,13-14-38-26-20-9-5-6-10-21(20)33(2)32-26)25-24(29)27(36)34(28(25)37)22-12-11-17(16-31)18-7-3-4-8-19(18)22/h3-12,23-25,35H,13-15H2,1-2H3/t23-,24-,25+,29?,30?/m1/s1
InChIKeyUMVCTAQKYLFADB-CGHKXIPFSA-N
XLogP3.47
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.47
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-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 152941133) is 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cn1nc(OCCC23C[C@@H](O)C(C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)c2ccccc21.
What is the InChIKey of 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is UMVCTAQKYLFADB-CGHKXIPFSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-29-23(35)15-30(39-29,13-14-38-26-20-9-5-6-10-21(20)33(2)32-26)25-24(29)27(36)34(28(25)37)22-12-11-17(16-31)18-7-3-4-8-19(18)22/h3-12,23-25,35H,13-15H2,1-2H3/t23-,24-,25+,29?,30?/m1/s1.
What are the key properties of 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 522.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 152941133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).