3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide

C26H30N4O2 — CID 140868779

IUPAC3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=O)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C26H30N4O2/c1-16-20-11-12-22-25(26(20,3)15-21(27-4)24(16)32)28-17(2)30(22)19-9-7-8-18(14-19)10-13-23(31)29(5)6/h7-9,14-16,20H,10-13H2,1-3,5-6H3/t16-,20-,26-/m0/s1
InChIKeyJAMWOGAKLGWSNT-DYAGGBNNSA-N
MW430.55 g/mol
LogP4.04
Rot. Bonds4

About 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide

3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide (PubChem CID 140868779) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide
PubChem CID140868779
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=O)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C26H30N4O2/c1-16-20-11-12-22-25(26(20,3)15-21(27-4)24(16)32)28-17(2)30(22)19-9-7-8-18(14-19)10-13-23(31)29(5)6/h7-9,14-16,20H,10-13H2,1-3,5-6H3/t16-,20-,26-/m0/s1
InChIKeyJAMWOGAKLGWSNT-DYAGGBNNSA-N
XLogP4.04
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.04
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 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide (CID 140868779) is 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide is [C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(=O)N(C)C)c4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide?
The InChIKey is JAMWOGAKLGWSNT-DYAGGBNNSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-16-20-11-12-22-25(26(20,3)15-21(27-4)24(16)32)28-17(2)30(22)19-9-7-8-18(14-19)10-13-23(31)29(5)6/h7-9,14-16,20H,10-13H2,1-3,5-6H3/t16-,20-,26-/m0/s1.
What are the key properties of 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide?
3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide has a molecular weight of 430.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 140868779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).