4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C29H23N5O6 — CID 71046087

IUPAC4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(CCOc3n[nH]c4cc([N+](=O)[O-])ccc34)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C29H23N5O6/c1-28-10-11-29(40-28,12-13-39-25-20-8-7-17(34(37)38)14-21(20)31-32-25)24-23(28)26(35)33(27(24)36)22-9-6-16(15-30)18-4-2-3-5-19(18)22/h2-9,14,23-24H,10-13H2,1H3,(H,31,32)/t23-,24+,28?,29?/m1/s1
InChIKeyFYANVQSOPMAUMW-BQGZWFRWSA-N
MW537.53 g/mol
LogP4.39
Rot. Bonds6

About 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 71046087) has the molecular formula C29H23N5O6 and a molecular weight of 537.53 g/mol. Its IUPAC name is 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID71046087
Molecular FormulaC29H23N5O6
Molecular Weight537.53 g/mol
Exact Mass537.16
IUPAC Name4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(CCOc3n[nH]c4cc([N+](=O)[O-])ccc34)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C29H23N5O6/c1-28-10-11-29(40-28,12-13-39-25-20-8-7-17(34(37)38)14-21(20)31-32-25)24-23(28)26(35)33(27(24)36)22-9-6-16(15-30)18-4-2-3-5-19(18)22/h2-9,14,23-24H,10-13H2,1H3,(H,31,32)/t23-,24+,28?,29?/m1/s1
InChIKeyFYANVQSOPMAUMW-BQGZWFRWSA-N
XLogP4.39
TPSA151.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 71046087) is 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC12CCC(CCOc3n[nH]c4cc([N+](=O)[O-])ccc34)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is FYANVQSOPMAUMW-BQGZWFRWSA-N. The full InChI is InChI=1S/C29H23N5O6/c1-28-10-11-29(40-28,12-13-39-25-20-8-7-17(34(37)38)14-21(20)31-32-25)24-23(28)26(35)33(27(24)36)22-9-6-16(15-30)18-4-2-3-5-19(18)22/h2-9,14,23-24H,10-13H2,1H3,(H,31,32)/t23-,24+,28?,29?/m1/s1.
What are the key properties of 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 537.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 71046087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).