2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid

C21H29ClN2O4 — CID 171712613

IUPAC2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid
SMILESO=C(Cc1cccc(Cl)c1)N1C[C@H]2C[C@@H](C1)[C@H](CO)N1CCCC[C@@H]21.O=CO
InChIInChI=1S/C20H27ClN2O2.CH2O2/c21-17-5-3-4-14(8-17)9-20(25)22-11-15-10-16(12-22)19(13-24)23-7-2-1-6-18(15)23;2-1-3/h3-5,8,15-16,18-19,24H,1-2,6-7,9-13H2;1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1
InChIKeyRMGBCOUGRBQIQZ-JNDCXILUSA-N
MW408.93 g/mol
LogP2.28
Rot. Bonds3

About 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid

2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid (PubChem CID 171712613) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid
PubChem CID171712613
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid
SMILESO=C(Cc1cccc(Cl)c1)N1C[C@H]2C[C@@H](C1)[C@H](CO)N1CCCC[C@@H]21.O=CO
InChIInChI=1S/C20H27ClN2O2.CH2O2/c21-17-5-3-4-14(8-17)9-20(25)22-11-15-10-16(12-22)19(13-24)23-7-2-1-6-18(15)23;2-1-3/h3-5,8,15-16,18-19,24H,1-2,6-7,9-13H2;1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1
InChIKeyRMGBCOUGRBQIQZ-JNDCXILUSA-N
XLogP2.28
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid with MolForge

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Related Compounds

formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 171710923
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
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
CID 102679971
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
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
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
2-(3-chlorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 95759114
2-(3-chlorophenyl)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 95759115
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid?
The IUPAC name of 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid (CID 171712613) is 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid is O=C(Cc1cccc(Cl)c1)N1C[C@H]2C[C@@H](C1)[C@H](CO)N1CCCC[C@@H]21.O=CO.
What is the InChIKey of 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid?
The InChIKey is RMGBCOUGRBQIQZ-JNDCXILUSA-N. The full InChI is InChI=1S/C20H27ClN2O2.CH2O2/c21-17-5-3-4-14(8-17)9-20(25)22-11-15-10-16(12-22)19(13-24)23-7-2-1-6-18(15)23;2-1-3/h3-5,8,15-16,18-19,24H,1-2,6-7,9-13H2;1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1.
What are the key properties of 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid?
2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid has a molecular weight of 408.93 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;formic acid is sourced from PubChem (CID 171712613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).