N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C24H33N3O5 — CID 110164224

IUPACN-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)COc3ccc4c(c3)cc(C)n4C)CC2)OC[C@]1(C)O
InChIInChI=1S/C24H33N3O5/c1-16-11-18-12-19(5-6-20(18)26(16)4)31-14-22(29)27-9-7-24(8-10-27)13-21(25-17(2)28)23(3,30)15-32-24/h5-6,11-12,21,30H,7-10,13-15H2,1-4H3,(H,25,28)/t21-,23-/m0/s1
InChIKeySTMWSIYOTOVBMN-GMAHTHKFSA-N
MW443.54 g/mol
LogP1.90
Rot. Bonds4

About N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 110164224) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID110164224
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC NameN-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)COc3ccc4c(c3)cc(C)n4C)CC2)OC[C@]1(C)O
InChIInChI=1S/C24H33N3O5/c1-16-11-18-12-19(5-6-20(18)26(16)4)31-14-22(29)27-9-7-24(8-10-27)13-21(25-17(2)28)23(3,30)15-32-24/h5-6,11-12,21,30H,7-10,13-15H2,1-4H3,(H,25,28)/t21-,23-/m0/s1
InChIKeySTMWSIYOTOVBMN-GMAHTHKFSA-N
XLogP1.90
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 110164224) is N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@H]1CC2(CCN(C(=O)COc3ccc4c(c3)cc(C)n4C)CC2)OC[C@]1(C)O.
What is the InChIKey of N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is STMWSIYOTOVBMN-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-16-11-18-12-19(5-6-20(18)26(16)4)31-14-22(29)27-9-7-24(8-10-27)13-21(25-17(2)28)23(3,30)15-32-24/h5-6,11-12,21,30H,7-10,13-15H2,1-4H3,(H,25,28)/t21-,23-/m0/s1.
What are the key properties of N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 443.54 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 110164224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).