(3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide

C23H33N3O2 — CID 123704032

IUPAC(3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide
SMILESCC=C1C2C=C(C)CC1(NC(=O)C[C@@H](CN)CC(C)C)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C23H33N3O2/c1-5-18-17-9-15(4)12-23(18,19-6-7-21(27)25-20(19)11-17)26-22(28)10-16(13-24)8-14(2)3/h5-7,9,14,16-17H,8,10-13,24H2,1-4H3,(H,25,27)(H,26,28)/t16-,17?,23?/m0/s1
InChIKeyKSSNOVIFWDPHQD-RJNZEALMSA-N
MW383.54 g/mol
LogP3.17
Rot. Bonds6

About (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide

(3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide (PubChem CID 123704032) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide
PubChem CID123704032
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide
SMILESCC=C1C2C=C(C)CC1(NC(=O)C[C@@H](CN)CC(C)C)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C23H33N3O2/c1-5-18-17-9-15(4)12-23(18,19-6-7-21(27)25-20(19)11-17)26-22(28)10-16(13-24)8-14(2)3/h5-7,9,14,16-17H,8,10-13,24H2,1-4H3,(H,25,27)(H,26,28)/t16-,17?,23?/m0/s1
InChIKeyKSSNOVIFWDPHQD-RJNZEALMSA-N
XLogP3.17
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide with MolForge

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Related Compounds

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(1S,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
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Huperzine C
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N-Demethylhuperzinine
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(+)-Huperzine A
CID 4369233
(-)-Huperzine B
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(1R,9S,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide (CID 123704032) is (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide is CC=C1C2C=C(C)CC1(NC(=O)C[C@@H](CN)CC(C)C)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide?
The InChIKey is KSSNOVIFWDPHQD-RJNZEALMSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-5-18-17-9-15(4)12-23(18,19-6-7-21(27)25-20(19)11-17)26-22(28)10-16(13-24)8-14(2)3/h5-7,9,14,16-17H,8,10-13,24H2,1-4H3,(H,25,27)(H,26,28)/t16-,17?,23?/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide has a molecular weight of 383.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide is sourced from PubChem (CID 123704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).