6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one

C27H27N5O2 — CID 126494224

IUPAC6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one
SMILESC[C@@H]1C2Cc3ccc(-c4ccc(=O)n(C)n4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H27N5O2/c1-16-24-14-17-4-5-18(21-8-9-25(33)31(3)30-21)12-20(17)27(16,2)10-11-32(24)26(34)19-6-7-22-23(13-19)29-15-28-22/h4-9,12-13,15-16,24H,10-11,14H2,1-3H3,(H,28,29)/t16-,24?,27-/m1/s1
InChIKeyZMMPWWSTSRCPRB-YTJSEKOESA-N
MW453.55 g/mol
LogP3.69
Rot. Bonds2

About 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one

6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one (PubChem CID 126494224) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one
PubChem CID126494224
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one
SMILESC[C@@H]1C2Cc3ccc(-c4ccc(=O)n(C)n4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H27N5O2/c1-16-24-14-17-4-5-18(21-8-9-25(33)31(3)30-21)12-20(17)27(16,2)10-11-32(24)26(34)19-6-7-22-23(13-19)29-15-28-22/h4-9,12-13,15-16,24H,10-11,14H2,1-3H3,(H,28,29)/t16-,24?,27-/m1/s1
InChIKeyZMMPWWSTSRCPRB-YTJSEKOESA-N
XLogP3.69
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one (CID 126494224) is 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one is C[C@@H]1C2Cc3ccc(-c4ccc(=O)n(C)n4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one?
The InChIKey is ZMMPWWSTSRCPRB-YTJSEKOESA-N. The full InChI is InChI=1S/C27H27N5O2/c1-16-24-14-17-4-5-18(21-8-9-25(33)31(3)30-21)12-20(17)27(16,2)10-11-32(24)26(34)19-6-7-22-23(13-19)29-15-28-22/h4-9,12-13,15-16,24H,10-11,14H2,1-3H3,(H,28,29)/t16-,24?,27-/m1/s1.
What are the key properties of 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one?
6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one has a molecular weight of 453.55 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 126494224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).