methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate

C25H27N3O3 — CID 134487299

IUPACmethyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(O)=C(C#N)C[C@]32C)c1
InChIInChI=1S/C25H27N3O3/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)30)27-16(2)28(21)19-7-5-6-17(12-19)8-11-22(29)31-4/h5-8,11-12,15,20,30H,9-10,13H2,1-4H3/b11-8+/t15-,20-,25-/m0/s1
InChIKeyQYBRCURYZAULRN-KZDPUFPWSA-N
MW417.51 g/mol
LogP4.56
Rot. Bonds3

About methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate

methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate (PubChem CID 134487299) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate
PubChem CID134487299
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(O)=C(C#N)C[C@]32C)c1
InChIInChI=1S/C25H27N3O3/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)30)27-16(2)28(21)19-7-5-6-17(12-19)8-11-22(29)31-4/h5-8,11-12,15,20,30H,9-10,13H2,1-4H3/b11-8+/t15-,20-,25-/m0/s1
InChIKeyQYBRCURYZAULRN-KZDPUFPWSA-N
XLogP4.56
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate with MolForge

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Related Compounds

2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
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methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
CID 169478735
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
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
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate (CID 134487299) is methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(-n2c(C)nc3c2CC[C@H]2[C@H](C)C(O)=C(C#N)C[C@]32C)c1.
What is the InChIKey of methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate?
The InChIKey is QYBRCURYZAULRN-KZDPUFPWSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15-20-9-10-21-24(25(20,3)13-18(14-26)23(15)30)27-16(2)28(21)19-7-5-6-17(12-19)8-11-22(29)31-4/h5-8,11-12,15,20,30H,9-10,13H2,1-4H3/b11-8+/t15-,20-,25-/m0/s1.
What are the key properties of methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate has a molecular weight of 417.51 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 134487299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).