[(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

C24H37Cl2N3O3 — CID 171321841

IUPAC[(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
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)[C@H]4C[C@@H](O)CN4)C3)[C@@H]3CCCCN32)c1.Cl.Cl
InChIInChI=1S/C24H35N3O3.2ClH/c1-30-20-6-4-5-16(9-20)10-23-18-11-17(22-7-2-3-8-27(22)23)14-26(15-18)24(29)21-12-19(28)13-25-21;;/h4-6,9,17-19,21-23,25,28H,2-3,7-8,10-15H2,1H3;2*1H/t17-,18+,19-,21-,22+,23+;;/m1../s1
InChIKeySLLLECAOLCNWDZ-PCGWTHHMSA-N
MW486.48 g/mol
LogP2.51
Rot. Bonds4

About [(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

[(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 (PubChem CID 171321841) has the molecular formula C24H37Cl2N3O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171321841
Molecular FormulaC24H37Cl2N3O3
Molecular Weight486.48 g/mol
Exact Mass485.22
IUPAC Name[(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
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)[C@H]4C[C@@H](O)CN4)C3)[C@@H]3CCCCN32)c1.Cl.Cl
InChIInChI=1S/C24H35N3O3.2ClH/c1-30-20-6-4-5-16(9-20)10-23-18-11-17(22-7-2-3-8-27(22)23)14-26(15-18)24(29)21-12-19(28)13-25-21;;/h4-6,9,17-19,21-23,25,28H,2-3,7-8,10-15H2,1H3;2*1H/t17-,18+,19-,21-,22+,23+;;/m1../s1
InChIKeySLLLECAOLCNWDZ-PCGWTHHMSA-N
XLogP2.51
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
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-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163314815
(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
(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,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171317249
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
(4-hydroxypyrrolidin-2-yl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119727479
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)[C@H]4C[C@@H](O)CN4)C3)[C@@H]3CCCCN32)c1.Cl.Cl.
What is the InChIKey of [(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?
The InChIKey is SLLLECAOLCNWDZ-PCGWTHHMSA-N. The full InChI is InChI=1S/C24H35N3O3.2ClH/c1-30-20-6-4-5-16(9-20)10-23-18-11-17(22-7-2-3-8-27(22)23)14-26(15-18)24(29)21-12-19(28)13-25-21;;/h4-6,9,17-19,21-23,25,28H,2-3,7-8,10-15H2,1H3;2*1H/t17-,18+,19-,21-,22+,23+;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171321841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).