1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone

C23H26N4O4 — CID 176501816

IUPAC1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone
SMILESO=C(Cc1[nH]nc2ccccc12)N1C[C@@H]2[C@H](CO)[C@H]3CN(Cc4ccco4)C[C@]2(C1)O3
InChIInChI=1S/C23H26N4O4/c28-12-17-18-10-27(22(29)8-20-16-5-1-2-6-19(16)24-25-20)14-23(18)13-26(11-21(17)31-23)9-15-4-3-7-30-15/h1-7,17-18,21,28H,8-14H2,(H,24,25)/t17-,18+,21+,23+/m0/s1
InChIKeyXMTSMOQZJTVZQA-BJJLKGPWSA-N
MW422.49 g/mol
LogP1.42
Rot. Bonds5

About 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone

1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone (PubChem CID 176501816) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone
PubChem CID176501816
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone
SMILESO=C(Cc1[nH]nc2ccccc12)N1C[C@@H]2[C@H](CO)[C@H]3CN(Cc4ccco4)C[C@]2(C1)O3
InChIInChI=1S/C23H26N4O4/c28-12-17-18-10-27(22(29)8-20-16-5-1-2-6-19(16)24-25-20)14-23(18)13-26(11-21(17)31-23)9-15-4-3-7-30-15/h1-7,17-18,21,28H,8-14H2,(H,24,25)/t17-,18+,21+,23+/m0/s1
InChIKeyXMTSMOQZJTVZQA-BJJLKGPWSA-N
XLogP1.42
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone with MolForge

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Related Compounds

1-[2-(2H-indazol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119166712
1-(4-aminopiperidin-1-yl)-2-(2H-indazol-3-yl)ethanone
CID 119375250
[(1R,5R,6S,7S)-3-[1-(furan-2-ylmethyl)piperidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 162633465
2-(2H-indazol-3-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 47803990
1-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-2-(2H-indazol-3-yl)ethanone
CID 135102219
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 19572376
2-[2-(2H-indazol-3-yl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50979999
[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 163315075
N-[[(1S,5S,6R,7R)-3-(furan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
CID 154817277
2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 154821255
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(4-methylphenyl)propan-1-one
CID 154822305
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 119646692

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone?
The IUPAC name of 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone (CID 176501816) is 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone.
What is the SMILES notation for 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone?
The canonical SMILES for 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone is O=C(Cc1[nH]nc2ccccc12)N1C[C@@H]2[C@H](CO)[C@H]3CN(Cc4ccco4)C[C@]2(C1)O3.
What is the InChIKey of 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone?
The InChIKey is XMTSMOQZJTVZQA-BJJLKGPWSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-12-17-18-10-27(22(29)8-20-16-5-1-2-6-19(16)24-25-20)14-23(18)13-26(11-21(17)31-23)9-15-4-3-7-30-15/h1-7,17-18,21,28H,8-14H2,(H,24,25)/t17-,18+,21+,23+/m0/s1.
What are the key properties of 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone?
1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone has a molecular weight of 422.49 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,6R,7S)-9-(furan-2-ylmethyl)-6-(hydroxymethyl)-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-3-yl]-2-(2H-indazol-3-yl)ethanone is sourced from PubChem (CID 176501816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).