[(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

C26H25N5O2 — CID 91663511

IUPAC[(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCc1ccc(Oc2cccc3c2C2CCCN(C(=O)c4ccc5nc[nH]c5c4)[C@H]2CC3)nn1
InChIInChI=1S/C26H25N5O2/c1-16-7-12-24(30-29-16)33-23-6-2-4-17-9-11-22-19(25(17)23)5-3-13-31(22)26(32)18-8-10-20-21(14-18)28-15-27-20/h2,4,6-8,10,12,14-15,19,22H,3,5,9,11,13H2,1H3,(H,27,28)/t19?,22-/m0/s1
InChIKeyYVOIINCBUXLHAW-BPARTEKVSA-N
MW439.52 g/mol
LogP4.79
Rot. Bonds3

About [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

[(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 91663511) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID91663511
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name[(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCc1ccc(Oc2cccc3c2C2CCCN(C(=O)c4ccc5nc[nH]c5c4)[C@H]2CC3)nn1
InChIInChI=1S/C26H25N5O2/c1-16-7-12-24(30-29-16)33-23-6-2-4-17-9-11-22-19(25(17)23)5-3-13-31(22)26(32)18-8-10-20-21(14-18)28-15-27-20/h2,4,6-8,10,12,14-15,19,22H,3,5,9,11,13H2,1H3,(H,27,28)/t19?,22-/m0/s1
InChIKeyYVOIINCBUXLHAW-BPARTEKVSA-N
XLogP4.79
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 91663511) is [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is Cc1ccc(Oc2cccc3c2C2CCCN(C(=O)c4ccc5nc[nH]c5c4)[C@H]2CC3)nn1.
What is the InChIKey of [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is YVOIINCBUXLHAW-BPARTEKVSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16-7-12-24(30-29-16)33-23-6-2-4-17-9-11-22-19(25(17)23)5-3-13-31(22)26(32)18-8-10-20-21(14-18)28-15-27-20/h2,4,6-8,10,12,14-15,19,22H,3,5,9,11,13H2,1H3,(H,27,28)/t19?,22-/m0/s1.
What are the key properties of [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 439.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 91663511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).