[(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

C25H35N3O2 — CID 163310498

IUPAC[(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
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)C4[C@H]5CNC[C@@H]45)C3)[C@@H]3CCCCN32)c1
InChIInChI=1S/C25H35N3O2/c1-30-19-6-4-5-16(9-19)10-23-18-11-17(22-7-2-3-8-28(22)23)14-27(15-18)25(29)24-20-12-26-13-21(20)24/h4-6,9,17-18,20-24,26H,2-3,7-8,10-15H2,1H3/t17-,18+,20-,21+,22+,23+,24?/m1/s1
InChIKeyXDCZLDMHPMOCDN-QDBCFJSESA-N
MW409.57 g/mol
LogP2.40
Rot. Bonds4

About [(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

[(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 (PubChem CID 163310498) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163310498
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name[(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
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)C4[C@H]5CNC[C@@H]45)C3)[C@@H]3CCCCN32)c1
InChIInChI=1S/C25H35N3O2/c1-30-19-6-4-5-16(9-19)10-23-18-11-17(22-7-2-3-8-28(22)23)14-27(15-18)25(29)24-20-12-26-13-21(20)24/h4-6,9,17-18,20-24,26H,2-3,7-8,10-15H2,1H3/t17-,18+,20-,21+,22+,23+,24?/m1/s1
InChIKeyXDCZLDMHPMOCDN-QDBCFJSESA-N
XLogP2.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;dihydrochloride
CID 171321841
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
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,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,2-oxazol-3-yl)methanone
CID 163313560
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163318733
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163314815
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-2-amine
CID 163306963
(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-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
CID 164690924
(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide
CID 163306840
[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)C4[C@H]5CNC[C@@H]45)C3)[C@@H]3CCCCN32)c1.
What is the InChIKey of [(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?
The InChIKey is XDCZLDMHPMOCDN-QDBCFJSESA-N. The full InChI is InChI=1S/C25H35N3O2/c1-30-19-6-4-5-16(9-19)10-23-18-11-17(22-7-2-3-8-28(22)23)14-27(15-18)25(29)24-20-12-26-13-21(20)24/h4-6,9,17-18,20-24,26H,2-3,7-8,10-15H2,1H3/t17-,18+,20-,21+,22+,23+,24?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 409.57 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163310498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).