(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile

C28H21N5O3 — CID 6355278

IUPAC(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4ncccc4N23)c(C)c1
InChIInChI=1S/C28H21N5O3/c1-17-8-9-21(18(2)13-17)27(34)26-25(19-5-3-6-20(14-19)33(35)36)28(15-29,16-30)24-11-10-22-23(32(24)26)7-4-12-31-22/h3-14,24-26H,1-2H3/t24-,25-,26+/m1/s1
InChIKeyCJCSCIUXVRFEFX-CYXNTTPDSA-N
MW475.51 g/mol
LogP4.89
Rot. Bonds4

About (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile

(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile (PubChem CID 6355278) has the molecular formula C28H21N5O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile.

Molecular Properties

Compound Name(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
PubChem CID6355278
Molecular FormulaC28H21N5O3
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC Name(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4ncccc4N23)c(C)c1
InChIInChI=1S/C28H21N5O3/c1-17-8-9-21(18(2)13-17)27(34)26-25(19-5-3-6-20(14-19)33(35)36)28(15-29,16-30)24-11-10-22-23(32(24)26)7-4-12-31-22/h3-14,24-26H,1-2H3/t24-,25-,26+/m1/s1
InChIKeyCJCSCIUXVRFEFX-CYXNTTPDSA-N
XLogP4.89
TPSA123.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The IUPAC name of (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile (CID 6355278) is (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile.
What is the SMILES notation for (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The canonical SMILES for (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile is Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4ncccc4N23)c(C)c1.
What is the InChIKey of (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The InChIKey is CJCSCIUXVRFEFX-CYXNTTPDSA-N. The full InChI is InChI=1S/C28H21N5O3/c1-17-8-9-21(18(2)13-17)27(34)26-25(19-5-3-6-20(14-19)33(35)36)28(15-29,16-30)24-11-10-22-23(32(24)26)7-4-12-31-22/h3-14,24-26H,1-2H3/t24-,25-,26+/m1/s1.
What are the key properties of (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile has a molecular weight of 475.51 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile is sourced from PubChem (CID 6355278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).