(1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid

C22H29NO4 — CID 141296638

IUPAC(1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1c(C(=O)O)ccc2c1[C@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C22H29NO4/c1-21(2,3)27-20(26)17-14(19(24)25)8-7-13-12-16-15-6-4-5-9-22(15,18(13)17)10-11-23-16/h7-8,15-16,23H,4-6,9-12H2,1-3H3,(H,24,25)/t15-,16+,22-/m0/s1
InChIKeyMZHOHTVIAWDCFY-DMPWYTOCSA-N
MW371.48 g/mol
LogP3.69
Rot. Bonds2

About (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid

(1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 141296638) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid
PubChem CID141296638
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1c(C(=O)O)ccc2c1[C@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C22H29NO4/c1-21(2,3)27-20(26)17-14(19(24)25)8-7-13-12-16-15-6-4-5-9-22(15,18(13)17)10-11-23-16/h7-8,15-16,23H,4-6,9-12H2,1-3H3,(H,24,25)/t15-,16+,22-/m0/s1
InChIKeyMZHOHTVIAWDCFY-DMPWYTOCSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-1-cyclohexylethyl] hydrogen carbonate
CID 67519173
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate
CID 89422521
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 42608626
bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
CID 67519493
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide
CID 157253048
[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy-cyclobutylmethyl] hydrogen carbonate
CID 67519217
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
CID 68576670

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid (CID 141296638) is (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid is CC(C)(C)OC(=O)c1c(C(=O)O)ccc2c1[C@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is MZHOHTVIAWDCFY-DMPWYTOCSA-N. The full InChI is InChI=1S/C22H29NO4/c1-21(2,3)27-20(26)17-14(19(24)25)8-7-13-12-16-15-6-4-5-9-22(15,18(13)17)10-11-23-16/h7-8,15-16,23H,4-6,9-12H2,1-3H3,(H,24,25)/t15-,16+,22-/m0/s1.
What are the key properties of (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid?
(1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 141296638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).