[(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate

C18H20N2O2 — CID 15818564

IUPAC[(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(c34)C=C12
InChIInChI=1S/C18H20N2O2/c1-11(21)22-10-14-9-20(2)17-7-13-8-19-16-5-3-4-12(18(13)16)6-15(14)17/h3-6,8,14,17,19H,7,9-10H2,1-2H3/t14-,17+/m1/s1
InChIKeyPTCZJZRIQDDDMT-PBHICJAKSA-N
MW296.37 g/mol
LogP2.60
Rot. Bonds2

About [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate

[(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate (PubChem CID 15818564) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate
PubChem CID15818564
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name[(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(c34)C=C12
InChIInChI=1S/C18H20N2O2/c1-11(21)22-10-14-9-20(2)17-7-13-8-19-16-5-3-4-12(18(13)16)6-15(14)17/h3-6,8,14,17,19H,7,9-10H2,1-2H3/t14-,17+/m1/s1
InChIKeyPTCZJZRIQDDDMT-PBHICJAKSA-N
XLogP2.60
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate with MolForge

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Related Compounds

methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methylsulfanylmethane
CID 174364920
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
CID 6447653
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
CID 23333323
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
ethyl 5-methyl-5,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,8,11,13-pentaene-3-carboxylate;hydrochloride
CID 24824018
(6aS,9S)-N-hydroxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 94654100
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
N-butoxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 170723225
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326

Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate?
The IUPAC name of [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate (CID 15818564) is [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate.
What is the SMILES notation for [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate?
The canonical SMILES for [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate is CC(=O)OC[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(c34)C=C12.
What is the InChIKey of [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate?
The InChIKey is PTCZJZRIQDDDMT-PBHICJAKSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-11(21)22-10-14-9-20(2)17-7-13-8-19-16-5-3-4-12(18(13)16)6-15(14)17/h3-6,8,14,17,19H,7,9-10H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate?
[(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate has a molecular weight of 296.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate is sourced from PubChem (CID 15818564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).