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

C31H35N5O6 — CID 11948950

IUPAC[(1R,2S,12R,16S)-8-ethyl-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)NC(=O)[C@H]12
InChIInChI=1S/C31H35N5O6/c1-5-18-20-12-13-21-23(26(38)34-25(21)37)24(20)31(4)28(32-15-14-17-16-33-22-11-9-8-10-19(17)22)42-30(40)36(31)27(18)41-29(39)35(6-2)7-3/h8-12,16,21,23-24,33H,5-7,13-15H2,1-4H3,(H,34,37,38)/b32-28-/t21-,23-,24+,31+/m1/s1
InChIKeyYGGDAPDRFOOIFM-ZSQDGCBGSA-N
MW573.65 g/mol
LogP4.27
Rot. Bonds7

About [(1R,2S,12R,16S)-8-ethyl-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-ethyl-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 11948950) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is [(1R,2S,12R,16S)-8-ethyl-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-ethyl-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 CID11948950
Molecular FormulaC31H35N5O6
Molecular Weight573.65 g/mol
Exact Mass573.26
IUPAC Name[(1R,2S,12R,16S)-8-ethyl-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)NC(=O)[C@H]12
InChIInChI=1S/C31H35N5O6/c1-5-18-20-12-13-21-23(26(38)34-25(21)37)24(20)31(4)28(32-15-14-17-16-33-22-11-9-8-10-19(17)22)42-30(40)36(31)27(18)41-29(39)35(6-2)7-3/h8-12,16,21,23-24,33H,5-7,13-15H2,1-4H3,(H,34,37,38)/b32-28-/t21-,23-,24+,31+/m1/s1
InChIKeyYGGDAPDRFOOIFM-ZSQDGCBGSA-N
XLogP4.27
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.27
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)-8-ethyl-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-ethyl-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-ethyl-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 11948950) is [(1R,2S,12R,16S)-8-ethyl-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-ethyl-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-ethyl-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)NC(=O)[C@H]12.
What is the InChIKey of [(1R,2S,12R,16S)-8-ethyl-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 YGGDAPDRFOOIFM-ZSQDGCBGSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-5-18-20-12-13-21-23(26(38)34-25(21)37)24(20)31(4)28(32-15-14-17-16-33-22-11-9-8-10-19(17)22)42-30(40)36(31)27(18)41-29(39)35(6-2)7-3/h8-12,16,21,23-24,33H,5-7,13-15H2,1-4H3,(H,34,37,38)/b32-28-/t21-,23-,24+,31+/m1/s1.
What are the key properties of [(1R,2S,12R,16S)-8-ethyl-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-ethyl-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 573.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 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-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 11948950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).