2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

C18H21N3O4 — CID 135097309

IUPAC2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc3cc[nH]c3c1)C2
InChIInChI=1S/C18H21N3O4/c22-17(23)9-20-6-12-7-21(15(8-20)11-25-10-12)18(24)14-2-1-13-3-4-19-16(13)5-14/h1-5,12,15,19H,6-11H2,(H,22,23)/t12-,15-/m0/s1
InChIKeyQCNOMVAHVQENMA-WFASDCNBSA-N
MW343.38 g/mol
LogP1.03
Rot. Bonds3

About 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135097309) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135097309
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc3cc[nH]c3c1)C2
InChIInChI=1S/C18H21N3O4/c22-17(23)9-20-6-12-7-21(15(8-20)11-25-10-12)18(24)14-2-1-13-3-4-19-16(13)5-14/h1-5,12,15,19H,6-11H2,(H,22,23)/t12-,15-/m0/s1
InChIKeyQCNOMVAHVQENMA-WFASDCNBSA-N
XLogP1.03
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 156584633
2-[(1S,5S)-9-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135089358
formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 166599771
2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135109797
2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135100484
1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72874935
2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165426440
2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135096080
[3-(hydroxymethyl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 112531994
[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-indol-6-yl)methanone
CID 133113342
2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135111210

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135097309) is 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is O=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc3cc[nH]c3c1)C2.
What is the InChIKey of 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is QCNOMVAHVQENMA-WFASDCNBSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-17(23)9-20-6-12-7-21(15(8-20)11-25-10-12)18(24)14-2-1-13-3-4-19-16(13)5-14/h1-5,12,15,19H,6-11H2,(H,22,23)/t12-,15-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135097309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).