[(1R,2S,12R,16S)-2-benzyl-8-ethyl-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

C37H39N5O6 — CID 11948970

IUPAC[(1R,2S,12R,16S)-2-benzyl-8-ethyl-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)NC(=O)[C@H]12
InChIInChI=1S/C37H39N5O6/c1-4-24-26-16-17-27-29(32(44)40-31(27)43)30(26)37(20-22-12-8-7-9-13-22)34(38-19-18-23-21-39-28-15-11-10-14-25(23)28)48-36(46)42(37)33(24)47-35(45)41(5-2)6-3/h7-16,21,27,29-30,39H,4-6,17-20H2,1-3H3,(H,40,43,44)/b38-34-/t27-,29-,30+,37+/m1/s1
InChIKeyKNZIDCKLQDGPIJ-URXUEXLSSA-N
MW649.75 g/mol
LogP5.49
Rot. Bonds9

About [(1R,2S,12R,16S)-2-benzyl-8-ethyl-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-ethyl-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 11948970) has the molecular formula C37H39N5O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is [(1R,2S,12R,16S)-2-benzyl-8-ethyl-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-ethyl-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 CID11948970
Molecular FormulaC37H39N5O6
Molecular Weight649.75 g/mol
Exact Mass649.29
IUPAC Name[(1R,2S,12R,16S)-2-benzyl-8-ethyl-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)NC(=O)[C@H]12
InChIInChI=1S/C37H39N5O6/c1-4-24-26-16-17-27-29(32(44)40-31(27)43)30(26)37(20-22-12-8-7-9-13-22)34(38-19-18-23-21-39-28-15-11-10-14-25(23)28)48-36(46)42(37)33(24)47-35(45)41(5-2)6-3/h7-16,21,27,29-30,39H,4-6,17-20H2,1-3H3,(H,40,43,44)/b38-34-/t27-,29-,30+,37+/m1/s1
InChIKeyKNZIDCKLQDGPIJ-URXUEXLSSA-N
XLogP5.49
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 55.49
H-Bond Donors ≤ 52
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-ethyl-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-ethyl-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-ethyl-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 11948970) is [(1R,2S,12R,16S)-2-benzyl-8-ethyl-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-ethyl-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-ethyl-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)NC(=O)[C@H]12.
What is the InChIKey of [(1R,2S,12R,16S)-2-benzyl-8-ethyl-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 KNZIDCKLQDGPIJ-URXUEXLSSA-N. The full InChI is InChI=1S/C37H39N5O6/c1-4-24-26-16-17-27-29(32(44)40-31(27)43)30(26)37(20-22-12-8-7-9-13-22)34(38-19-18-23-21-39-28-15-11-10-14-25(23)28)48-36(46)42(37)33(24)47-35(45)41(5-2)6-3/h7-16,21,27,29-30,39H,4-6,17-20H2,1-3H3,(H,40,43,44)/b38-34-/t27-,29-,30+,37+/m1/s1.
What are the key properties of [(1R,2S,12R,16S)-2-benzyl-8-ethyl-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-ethyl-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 649.75 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,12R,16S)-2-benzyl-8-ethyl-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 11948970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).