[(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate

C32H37N5O6 — CID 11948952

IUPAC[(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate
SMILESCCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C32H37N5O6/c1-6-19-21-13-14-22-24(27(39)35(5)26(22)38)25(21)32(4)29(33-16-15-18-17-34-23-12-10-9-11-20(18)23)43-31(41)37(32)28(19)42-30(40)36(7-2)8-3/h9-13,17,22,24-25,34H,6-8,14-16H2,1-5H3/b33-29-/t22-,24-,25+,32+/m1/s1
InChIKeyWXHHMDPODXOYQW-VLBHFLRESA-N
MW587.68 g/mol
LogP4.61
Rot. Bonds7

About [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate

[(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate (PubChem CID 11948952) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate
PubChem CID11948952
Molecular FormulaC32H37N5O6
Molecular Weight587.68 g/mol
Exact Mass587.27
IUPAC Name[(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate
SMILESCCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C32H37N5O6/c1-6-19-21-13-14-22-24(27(39)35(5)26(22)38)25(21)32(4)29(33-16-15-18-17-34-23-12-10-9-11-20(18)23)43-31(41)37(32)28(19)42-30(40)36(7-2)8-3/h9-13,17,22,24-25,34H,6-8,14-16H2,1-5H3/b33-29-/t22-,24-,25+,32+/m1/s1
InChIKeyWXHHMDPODXOYQW-VLBHFLRESA-N
XLogP4.61
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate with MolForge

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Related Compounds

(1S,5R,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504176
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)propanamide
CID 79380294
(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309280
(2R)-N,N-diethyl-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 95196011
4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 19837026
N-(furan-2-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42882017
(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6545921
(1R,5S,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98207606
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 42696733
N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 121238219
(1R,5S,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445591
(1R,5S,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 71753270

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
The IUPAC name of [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate (CID 11948952) is [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
The canonical SMILES for [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate is CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
The InChIKey is WXHHMDPODXOYQW-VLBHFLRESA-N. The full InChI is InChI=1S/C32H37N5O6/c1-6-19-21-13-14-22-24(27(39)35(5)26(22)38)25(21)32(4)29(33-16-15-18-17-34-23-12-10-9-11-20(18)23)43-31(41)37(32)28(19)42-30(40)36(7-2)8-3/h9-13,17,22,24-25,34H,6-8,14-16H2,1-5H3/b33-29-/t22-,24-,25+,32+/m1/s1.
What are the key properties of [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
[(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate has a molecular weight of 587.68 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,12R,16S)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2,14-dimethyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate is sourced from PubChem (CID 11948952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).