[(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate

C33H40N4O5 — CID 166123901

IUPAC[(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate
SMILESCOc1ccc2c3c1OC1C[C@H](OC(=O)N/C=C/COc4cccc5[nH]cc(CCN(C)C)c45)C=C[C@]31CCN(C)C2
InChIInChI=1S/C33H40N4O5/c1-36(2)16-12-22-20-35-25-7-5-8-26(29(22)25)40-18-6-15-34-32(38)41-24-11-13-33-14-17-37(3)21-23-9-10-27(39-4)31(30(23)33)42-28(33)19-24/h5-11,13,15,20,24,28,35H,12,14,16-19,21H2,1-4H3,(H,34,38)/b15-6+/t24-,28?,33-/m1/s1
InChIKeyAPQOHMBFVXIQER-UHQOZZIYSA-N
MW572.71 g/mol
LogP4.76
Rot. Bonds9

About [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate

[(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate (PubChem CID 166123901) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate.

Molecular Properties

Compound Name[(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate
PubChem CID166123901
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name[(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate
SMILESCOc1ccc2c3c1OC1C[C@H](OC(=O)N/C=C/COc4cccc5[nH]cc(CCN(C)C)c45)C=C[C@]31CCN(C)C2
InChIInChI=1S/C33H40N4O5/c1-36(2)16-12-22-20-35-25-7-5-8-26(29(22)25)40-18-6-15-34-32(38)41-24-11-13-33-14-17-37(3)21-23-9-10-27(39-4)31(30(23)33)42-28(33)19-24/h5-11,13,15,20,24,28,35H,12,14,16-19,21H2,1-4H3,(H,34,38)/b15-6+/t24-,28?,33-/m1/s1
InChIKeyAPQOHMBFVXIQER-UHQOZZIYSA-N
XLogP4.76
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate with MolForge

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Related Compounds

[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] propanoate
CID 16667186
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-(1-phenylethyl)carbamate
CID 58027987
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 16666594
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
5-O-tert-butyl 1-O-[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
CID 58235480
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] hydrogen sulfite
CID 59825486
N-[(2R)-1-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid
CID 58235497
(3S,4R)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]oxane-2-carboxylic acid
CID 172641966
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]oxane-2-carboxylic acid
CID 58966774
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
(2S)-7-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 58235459
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449

Frequently Asked Questions

What is the IUPAC name of [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate?
The IUPAC name of [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate (CID 166123901) is [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate.
What is the SMILES notation for [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate?
The canonical SMILES for [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate is COc1ccc2c3c1OC1C[C@H](OC(=O)N/C=C/COc4cccc5[nH]cc(CCN(C)C)c45)C=C[C@]31CCN(C)C2.
What is the InChIKey of [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate?
The InChIKey is APQOHMBFVXIQER-UHQOZZIYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-36(2)16-12-22-20-35-25-7-5-8-26(29(22)25)40-18-6-15-34-32(38)41-24-11-13-33-14-17-37(3)21-23-9-10-27(39-4)31(30(23)33)42-28(33)19-24/h5-11,13,15,20,24,28,35H,12,14,16-19,21H2,1-4H3,(H,34,38)/b15-6+/t24-,28?,33-/m1/s1.
What are the key properties of [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate?
[(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-[(E)-3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]prop-1-enyl]carbamate is sourced from PubChem (CID 166123901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).