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

C24H26N4O2 — CID 140868796

IUPAC3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(N)=O)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H26N4O2/c1-14-18-9-10-20-23(24(18,3)13-19(26-4)22(14)30)27-15(2)28(20)17-7-5-6-16(12-17)8-11-21(25)29/h5-7,12-14,18H,8-11H2,1-3H3,(H2,25,29)/t14-,18-,24-/m0/s1
InChIKeyOQASSGQWYPZHNE-AXMJJZENSA-N
MW402.50 g/mol
LogP3.44
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]propanamide

3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide (PubChem CID 140868796) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 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]propanamide.

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]propanamide
PubChem CID140868796
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(N)=O)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H26N4O2/c1-14-18-9-10-20-23(24(18,3)13-19(26-4)22(14)30)27-15(2)28(20)17-7-5-6-16(12-17)8-11-21(25)29/h5-7,12-14,18H,8-11H2,1-3H3,(H2,25,29)/t14-,18-,24-/m0/s1
InChIKeyOQASSGQWYPZHNE-AXMJJZENSA-N
XLogP3.44
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
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]propanamide?
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]propanamide (CID 140868796) is 3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide.
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]propanamide?
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]propanamide is [C-]#[N+]C1=C[C@]2(C)c3nc(C)n(-c4cccc(CCC(N)=O)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]propanamide?
The InChIKey is OQASSGQWYPZHNE-AXMJJZENSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-14-18-9-10-20-23(24(18,3)13-19(26-4)22(14)30)27-15(2)28(20)17-7-5-6-16(12-17)8-11-21(25)29/h5-7,12-14,18H,8-11H2,1-3H3,(H2,25,29)/t14-,18-,24-/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]propanamide?
3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 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]propanamide is sourced from PubChem (CID 140868796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).