(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

C19H24N4O2 — CID 134486060

IUPAC(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
SMILESCc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C
InChIInChI=1S/C19H24N4O2/c1-11-15-5-6-16-18(19(15,3)7-13(10-24)17(11)25)21-12(2)23(16)14-8-20-22(4)9-14/h8-11,15,24H,5-7H2,1-4H3/b13-10-/t11-,15-,19-/m0/s1
InChIKeyIPTNFQIOBUEENA-RSFOZYDFSA-N
MW340.43 g/mol
LogP2.79
Rot. Bonds1

About (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (PubChem CID 134486060) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
PubChem CID134486060
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
SMILESCc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C
InChIInChI=1S/C19H24N4O2/c1-11-15-5-6-16-18(19(15,3)7-13(10-24)17(11)25)21-12(2)23(16)14-8-20-22(4)9-14/h8-11,15,24H,5-7H2,1-4H3/b13-10-/t11-,15-,19-/m0/s1
InChIKeyIPTNFQIOBUEENA-RSFOZYDFSA-N
XLogP2.79
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (CID 134486060) is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one is Cc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)/C(=C\O)C[C@]21C.
What is the InChIKey of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The InChIKey is IPTNFQIOBUEENA-RSFOZYDFSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-11-15-5-6-16-18(19(15,3)7-13(10-24)17(11)25)21-12(2)23(16)14-8-20-22(4)9-14/h8-11,15,24H,5-7H2,1-4H3/b13-10-/t11-,15-,19-/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one has a molecular weight of 340.43 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one is sourced from PubChem (CID 134486060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).