(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C27H29N7O2 — CID 159187047

IUPAC(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)n(-c4cnn(C)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H29N7O2/c1-17-20-5-6-22-25(27(20,2)14-21(28-3)24(17)35)31-26(34(22)19-15-30-32(4)16-19)18-7-8-29-23(13-18)33-9-11-36-12-10-33/h7-8,13-17,20H,5-6,9-12H2,1-2,4H3/t17-,20-,27-/m1/s1
InChIKeyGHWORDWFUJRPRJ-IQLKFUDHSA-N
MW483.58 g/mol
LogP3.35
Rot. Bonds3

About (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 159187047) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID159187047
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)n(-c4cnn(C)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H29N7O2/c1-17-20-5-6-22-25(27(20,2)14-21(28-3)24(17)35)31-26(34(22)19-15-30-32(4)16-19)18-7-8-29-23(13-18)33-9-11-36-12-10-33/h7-8,13-17,20H,5-6,9-12H2,1-2,4H3/t17-,20-,27-/m1/s1
InChIKeyGHWORDWFUJRPRJ-IQLKFUDHSA-N
XLogP3.35
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375688
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 156685439
CID 161091880
CID 161091880
(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 157199745
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
(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 162178575
(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 88858856
bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
CID 158451561
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 152929266
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685485
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685470
4-[4-[4-methyl-6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine
CID 162152446

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 159187047) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(N5CCOCC5)c4)n(-c4cnn(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is GHWORDWFUJRPRJ-IQLKFUDHSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-17-20-5-6-22-25(27(20,2)14-21(28-3)24(17)35)31-26(34(22)19-15-30-32(4)16-19)18-7-8-29-23(13-18)33-9-11-36-12-10-33/h7-8,13-17,20H,5-6,9-12H2,1-2,4H3/t17-,20-,27-/m1/s1.
What are the key properties of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 483.58 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 159187047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).