3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one

C25H32N4O2 — CID 163317565

IUPAC3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one
SMILESO=C(CCc1ccc(=O)[nH]n1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1CCCC[C@@H]21
InChIInChI=1S/C25H32N4O2/c30-24-11-9-21(26-27-24)10-12-25(31)28-16-19-15-20(17-28)23(14-18-6-2-1-3-7-18)29-13-5-4-8-22(19)29/h1-3,6-7,9,11,19-20,22-23H,4-5,8,10,12-17H2,(H,27,30)/t19-,20+,22+,23+/m1/s1
InChIKeyIAEZPENCGAIADH-VAPSRWTKSA-N
MW420.56 g/mol
LogP2.65
Rot. Bonds5

About 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one

3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one (PubChem CID 163317565) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one
PubChem CID163317565
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one
SMILESO=C(CCc1ccc(=O)[nH]n1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1CCCC[C@@H]21
InChIInChI=1S/C25H32N4O2/c30-24-11-9-21(26-27-24)10-12-25(31)28-16-19-15-20(17-28)23(14-18-6-2-1-3-7-18)29-13-5-4-8-22(19)29/h1-3,6-7,9,11,19-20,22-23H,4-5,8,10,12-17H2,(H,27,30)/t19-,20+,22+,23+/m1/s1
InChIKeyIAEZPENCGAIADH-VAPSRWTKSA-N
XLogP2.65
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
2-hydroxy-1-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 165419211
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 164693789
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856
1-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyrazol-1-ylethanone
CID 165418010
4-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 163309204
(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163304972
(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
CID 163313953
2-(cyclopropylamino)-1-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 164692779
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 165426585
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163310498

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one (CID 163317565) is 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one is O=C(CCc1ccc(=O)[nH]n1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1CCCC[C@@H]21.
What is the InChIKey of 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one?
The InChIKey is IAEZPENCGAIADH-VAPSRWTKSA-N. The full InChI is InChI=1S/C25H32N4O2/c30-24-11-9-21(26-27-24)10-12-25(31)28-16-19-15-20(17-28)23(14-18-6-2-1-3-7-18)29-13-5-4-8-22(19)29/h1-3,6-7,9,11,19-20,22-23H,4-5,8,10,12-17H2,(H,27,30)/t19-,20+,22+,23+/m1/s1.
What are the key properties of 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one?
3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one has a molecular weight of 420.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]-1H-pyridazin-6-one is sourced from PubChem (CID 163317565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).