(1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide

C26H26N2O5 — CID 70866445

IUPAC(1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
SMILESC[C@H]1OC(=O)C2C=C3C[C@H]([N+](=O)[O-])CC[C@@H]3[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@@H]21
InChIInChI=1S/C26H26N2O5/c1-16-23-22(26(30)33-16)15-17-14-20(28(31)32)12-13-21(17)24(23)25(29)27(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,15-16,20-24H,12-14H2,1H3/t16-,20-,21+,22?,23-,24+/m1/s1
InChIKeyJNMZYVOWRZCJKC-VACDBAPRSA-N
MW446.50 g/mol
LogP4.53
Rot. Bonds4

About (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide

(1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide (PubChem CID 70866445) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide.

Molecular Properties

Compound Name(1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
PubChem CID70866445
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide
SMILESC[C@H]1OC(=O)C2C=C3C[C@H]([N+](=O)[O-])CC[C@@H]3[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@@H]21
InChIInChI=1S/C26H26N2O5/c1-16-23-22(26(30)33-16)15-17-14-20(28(31)32)12-13-21(17)24(23)25(29)27(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,15-16,20-24H,12-14H2,1H3/t16-,20-,21+,22?,23-,24+/m1/s1
InChIKeyJNMZYVOWRZCJKC-VACDBAPRSA-N
XLogP4.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The IUPAC name of (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide (CID 70866445) is (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide.
What is the SMILES notation for (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The canonical SMILES for (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide is C[C@H]1OC(=O)C2C=C3C[C@H]([N+](=O)[O-])CC[C@@H]3[C@H](C(=O)N(c3ccccc3)c3ccccc3)[C@@H]21.
What is the InChIKey of (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
The InChIKey is JNMZYVOWRZCJKC-VACDBAPRSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-16-23-22(26(30)33-16)15-17-14-20(28(31)32)12-13-21(17)24(23)25(29)27(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,15-16,20-24H,12-14H2,1H3/t16-,20-,21+,22?,23-,24+/m1/s1.
What are the key properties of (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide?
(1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide is sourced from PubChem (CID 70866445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).