methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate

C19H22N2O3 — CID 22295730

IUPACmethyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)C(C=C(C)C)N1C(C)=O
InChIInChI=1S/C19H22N2O3/c1-11(2)8-16-14-6-5-7-15-18(14)13(10-20-15)9-17(19(23)24-4)21(16)12(3)22/h5-8,10,16-17,20H,9H2,1-4H3/t16?,17-/m0/s1
InChIKeyMKIGIYWOVYFJGY-DJNXLDHESA-N
MW326.40 g/mol
LogP3.12
Rot. Bonds2

About methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate

methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate (PubChem CID 22295730) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
PubChem CID22295730
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)C(C=C(C)C)N1C(C)=O
InChIInChI=1S/C19H22N2O3/c1-11(2)8-16-14-6-5-7-15-18(14)13(10-20-15)9-17(19(23)24-4)21(16)12(3)22/h5-8,10,16-17,20H,9H2,1-4H3/t16?,17-/m0/s1
InChIKeyMKIGIYWOVYFJGY-DJNXLDHESA-N
XLogP3.12
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate with MolForge

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Related Compounds

methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
CID 626735
tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate
CID 101227937
methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate
CID 11044791
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl 7-methoxy-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13044889
methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 11302881
N-[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetamide
CID 54536481
(E)-2-methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol;(Z)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
CID 70357838
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563
2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
CID 57264883

Frequently Asked Questions

What is the IUPAC name of methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
The IUPAC name of methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate (CID 22295730) is methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate.
What is the SMILES notation for methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
The canonical SMILES for methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate is COC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)C(C=C(C)C)N1C(C)=O.
What is the InChIKey of methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
The InChIKey is MKIGIYWOVYFJGY-DJNXLDHESA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11(2)8-16-14-6-5-7-15-18(14)13(10-20-15)9-17(19(23)24-4)21(16)12(3)22/h5-8,10,16-17,20H,9H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate is sourced from PubChem (CID 22295730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).