(1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C22H29N3O2 — CID 155506472

IUPAC(1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCn1ccc2cc(CN3CC[C@@]45OC[C@@H](C(C)C)N4C(=O)C[C@@H]35)ccc21
InChIInChI=1S/C22H29N3O2/c1-4-23-9-7-17-11-16(5-6-18(17)23)13-24-10-8-22-20(24)12-21(26)25(22)19(14-27-22)15(2)3/h5-7,9,11,15,19-20H,4,8,10,12-14H2,1-3H3/t19-,20+,22-/m0/s1
InChIKeyQOSITPGIOKXBJC-VWPQPMDRSA-N
MW367.49 g/mol
LogP3.22
Rot. Bonds4

About (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155506472) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155506472
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCCn1ccc2cc(CN3CC[C@@]45OC[C@@H](C(C)C)N4C(=O)C[C@@H]35)ccc21
InChIInChI=1S/C22H29N3O2/c1-4-23-9-7-17-11-16(5-6-18(17)23)13-24-10-8-22-20(24)12-21(26)25(22)19(14-27-22)15(2)3/h5-7,9,11,15,19-20H,4,8,10,12-14H2,1-3H3/t19-,20+,22-/m0/s1
InChIKeyQOSITPGIOKXBJC-VWPQPMDRSA-N
XLogP3.22
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155506472) is (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CCn1ccc2cc(CN3CC[C@@]45OC[C@@H](C(C)C)N4C(=O)C[C@@H]35)ccc21.
What is the InChIKey of (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is QOSITPGIOKXBJC-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-4-23-9-7-17-11-16(5-6-18(17)23)13-24-10-8-22-20(24)12-21(26)25(22)19(14-27-22)15(2)3/h5-7,9,11,15,19-20H,4,8,10,12-14H2,1-3H3/t19-,20+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 367.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(1-ethylindol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155506472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).