[(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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

C33H39N5O6 — CID 11948953

IUPAC[(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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(CC)C(=O)[C@H]12
InChIInChI=1S/C33H39N5O6/c1-6-20-22-14-15-23-25(28(40)37(9-4)27(23)39)26(22)33(5)30(34-17-16-19-18-35-24-13-11-10-12-21(19)24)44-32(42)38(33)29(20)43-31(41)36(7-2)8-3/h10-14,18,23,25-26,35H,6-9,15-17H2,1-5H3/b34-30-/t23-,25-,26+,33+/m1/s1
InChIKeyNNWRGVYABSSFHW-CXYTUPGOSA-N
MW601.70 g/mol
LogP5.00
Rot. Bonds8

About [(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 11948953) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is [(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 CID11948953
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name[(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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(CC)C(=O)[C@H]12
InChIInChI=1S/C33H39N5O6/c1-6-20-22-14-15-23-25(28(40)37(9-4)27(23)39)26(22)33(5)30(34-17-16-19-18-35-24-13-11-10-12-21(19)24)44-32(42)38(33)29(20)43-31(41)36(7-2)8-3/h10-14,18,23,25-26,35H,6-9,15-17H2,1-5H3/b34-30-/t23-,25-,26+,33+/m1/s1
InChIKeyNNWRGVYABSSFHW-CXYTUPGOSA-N
XLogP5.00
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.00
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)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 11948953) is [(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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(CC)C(=O)[C@H]12.
What is the InChIKey of [(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 NNWRGVYABSSFHW-CXYTUPGOSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-6-20-22-14-15-23-25(28(40)37(9-4)27(23)39)26(22)33(5)30(34-17-16-19-18-35-24-13-11-10-12-21(19)24)44-32(42)38(33)29(20)43-31(41)36(7-2)8-3/h10-14,18,23,25-26,35H,6-9,15-17H2,1-5H3/b34-30-/t23-,25-,26+,33+/m1/s1.
What are the key properties of [(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 601.70 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,12R,16S)-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 11948953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).