(1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide

C20H27N3O2 — CID 122507838

IUPAC(1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide
SMILESCC(=O)NN(C)C(=O)c1ccc2c(c1)[C@]13CCCCC1[C@H](C2)NCC3
InChIInChI=1S/C20H27N3O2/c1-13(24)22-23(2)19(25)15-7-6-14-12-18-16-5-3-4-8-20(16,9-10-21-18)17(14)11-15/h6-7,11,16,18,21H,3-5,8-10,12H2,1-2H3,(H,22,24)/t16?,18-,20-/m0/s1
InChIKeyVEEILJVJAXARDD-WNPSOCMYSA-N
MW341.45 g/mol
LogP2.16
Rot. Bonds1

About (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide

(1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide (PubChem CID 122507838) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide.

Molecular Properties

Compound Name(1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide
PubChem CID122507838
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide
SMILESCC(=O)NN(C)C(=O)c1ccc2c(c1)[C@]13CCCCC1[C@H](C2)NCC3
InChIInChI=1S/C20H27N3O2/c1-13(24)22-23(2)19(25)15-7-6-14-12-18-16-5-3-4-8-20(16,9-10-21-18)17(14)11-15/h6-7,11,16,18,21H,3-5,8-10,12H2,1-2H3,(H,22,24)/t16?,18-,20-/m0/s1
InChIKeyVEEILJVJAXARDD-WNPSOCMYSA-N
XLogP2.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide
CID 159280136
[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)-N-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 154215566
[(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
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[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
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide?
The IUPAC name of (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide (CID 122507838) is (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide.
What is the SMILES notation for (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide?
The canonical SMILES for (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide is CC(=O)NN(C)C(=O)c1ccc2c(c1)[C@]13CCCCC1[C@H](C2)NCC3.
What is the InChIKey of (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide?
The InChIKey is VEEILJVJAXARDD-WNPSOCMYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13(24)22-23(2)19(25)15-7-6-14-12-18-16-5-3-4-8-20(16,9-10-21-18)17(14)11-15/h6-7,11,16,18,21H,3-5,8-10,12H2,1-2H3,(H,22,24)/t16?,18-,20-/m0/s1.
What are the key properties of (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide?
(1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide has a molecular weight of 341.45 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide is sourced from PubChem (CID 122507838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).