(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C28H28N4O — CID 156685439

IUPAC(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H28N4O/c1-17(2)19-8-10-20(11-9-19)27-31-26-24(32(27)21-7-6-14-30-16-21)13-12-22-18(3)25(33)23(29-5)15-28(22,26)4/h6-11,14-18,22H,12-13H2,1-4H3/t18-,22-,28-/m1/s1
InChIKeyMPDKQHQXHFIOFU-OSKSLMEKSA-N
MW436.56 g/mol
LogP5.90
Rot. Bonds3

About (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 156685439) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID156685439
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H28N4O/c1-17(2)19-8-10-20(11-9-19)27-31-26-24(32(27)21-7-6-14-30-16-21)13-12-22-18(3)25(33)23(29-5)15-28(22,26)4/h6-11,14-18,22H,12-13H2,1-4H3/t18-,22-,28-/m1/s1
InChIKeyMPDKQHQXHFIOFU-OSKSLMEKSA-N
XLogP5.90
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 156685439) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is MPDKQHQXHFIOFU-OSKSLMEKSA-N. The full InChI is InChI=1S/C28H28N4O/c1-17(2)19-8-10-20(11-9-19)27-31-26-24(32(27)21-7-6-14-30-16-21)13-12-22-18(3)25(33)23(29-5)15-28(22,26)4/h6-11,14-18,22H,12-13H2,1-4H3/t18-,22-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 436.56 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 156685439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).