(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

C23H25N7O — CID 140868791

IUPAC(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C23H25N7O/c1-13-8-6-7-9-15(13)21-25-20-18(30(21)22-26-28-29(5)27-22)11-10-16-14(2)19(31)17(24-4)12-23(16,20)3/h6-9,14,16-17H,10-12H2,1-3,5H3/t14-,16-,17?,23-/m0/s1
InChIKeySBTSYEZEVOJACL-XLFNVVOESA-N
MW415.50 g/mol
LogP3.09
Rot. Bonds2

About (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (PubChem CID 140868791) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
PubChem CID140868791
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C23H25N7O/c1-13-8-6-7-9-15(13)21-25-20-18(30(21)22-26-28-29(5)27-22)11-10-16-14(2)19(31)17(24-4)12-23(16,20)3/h6-9,14,16-17H,10-12H2,1-3,5H3/t14-,16-,17?,23-/m0/s1
InChIKeySBTSYEZEVOJACL-XLFNVVOESA-N
XLogP3.09
TPSA82.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 163442958
(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 140868806
(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 88858993
CID 161412221
CID 161412221
(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485662
(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 88858998
(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485658
(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
CID 134486081
(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 134487339
(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 134486040
(5'aS,6'S,9'aS)-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(4'aS,5'S,8'aS)-2'-benzyl-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;(5aS,6S,9aS)-2-bromo-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one;(5aS,6S,10aS)-2-bromo-6,10a-dimethyl-3-phenyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one;(5aS,6S,9aS)-2-bromo-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 160833968
1-chloro-6-methyl-3-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117248700

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (CID 140868791) is (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The InChIKey is SBTSYEZEVOJACL-XLFNVVOESA-N. The full InChI is InChI=1S/C23H25N7O/c1-13-8-6-7-9-15(13)21-25-20-18(30(21)22-26-28-29(5)27-22)11-10-16-14(2)19(31)17(24-4)12-23(16,20)3/h6-9,14,16-17H,10-12H2,1-3,5H3/t14-,16-,17?,23-/m0/s1.
What are the key properties of (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one has a molecular weight of 415.50 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 140868791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).