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

C39H43N5O6 — CID 11948967

IUPAC[(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIInChI=1S/C39H43N5O6/c1-5-26-28-18-19-29-31(34(46)43(8-4)33(29)45)32(28)39(22-24-14-10-9-11-15-24)36(40-21-20-25-23-41-30-17-13-12-16-27(25)30)50-38(48)44(39)35(26)49-37(47)42(6-2)7-3/h9-18,23,29,31-32,41H,5-8,19-22H2,1-4H3/b40-36-/t29-,31-,32+,39+/m1/s1
InChIKeyPZGFRTMUKSIBPL-ZINHCKIUSA-N
MW677.80 g/mol
LogP6.22
Rot. Bonds10

About [(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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 11948967) has the molecular formula C39H43N5O6 and a molecular weight of 677.80 g/mol. Its IUPAC name is [(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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 CID11948967
Molecular FormulaC39H43N5O6
Molecular Weight677.80 g/mol
Exact Mass677.32
IUPAC Name[(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIInChI=1S/C39H43N5O6/c1-5-26-28-18-19-29-31(34(46)43(8-4)33(29)45)32(28)39(22-24-14-10-9-11-15-24)36(40-21-20-25-23-41-30-17-13-12-16-27(25)30)50-38(48)44(39)35(26)49-37(47)42(6-2)7-3/h9-18,23,29,31-32,41H,5-8,19-22H2,1-4H3/b40-36-/t29-,31-,32+,39+/m1/s1
InChIKeyPZGFRTMUKSIBPL-ZINHCKIUSA-N
XLogP6.22
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 56.22
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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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 11948967) is [(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12.
What is the InChIKey of [(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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 PZGFRTMUKSIBPL-ZINHCKIUSA-N. The full InChI is InChI=1S/C39H43N5O6/c1-5-26-28-18-19-29-31(34(46)43(8-4)33(29)45)32(28)39(22-24-14-10-9-11-15-24)36(40-21-20-25-23-41-30-17-13-12-16-27(25)30)50-38(48)44(39)35(26)49-37(47)42(6-2)7-3/h9-18,23,29,31-32,41H,5-8,19-22H2,1-4H3/b40-36-/t29-,31-,32+,39+/m1/s1.
What are the key properties of [(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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 677.80 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,12R,16S)-2-benzyl-8,14-diethyl-3-[2-(1H-indol-3-yl)ethylimino]-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 11948967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).