ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

C31H32N2O4 — CID 10951142

IUPACethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCOC(=O)c1c(CC)n(Cc2ccccc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C31H32N2O4/c1-4-25-29(31(34)36-5-2)28-24-19-32-16-15-21-17-22(35-3)11-12-23(21)30(32)37-27(24)14-13-26(28)33(25)18-20-9-7-6-8-10-20/h6-14,17,30H,4-5,15-16,18-19H2,1-3H3
InChIKeyGCMYOOAJYOMGJH-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.89
Rot. Bonds6

About ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (PubChem CID 10951142) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
PubChem CID10951142
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Nameethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCOC(=O)c1c(CC)n(Cc2ccccc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C31H32N2O4/c1-4-25-29(31(34)36-5-2)28-24-19-32-16-15-21-17-22(35-3)11-12-23(21)30(32)37-27(24)14-13-26(28)33(25)18-20-9-7-6-8-10-20/h6-14,17,30H,4-5,15-16,18-19H2,1-3H3
InChIKeyGCMYOOAJYOMGJH-UHFFFAOYSA-N
XLogP5.89
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate with MolForge

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Related Compounds

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CID 1150669
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CID 4995951
Ethyl 6-butyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
CID 10160073
Ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
CID 10160219
1-(4-ethoxyphenyl)-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 742160
5-Methoxy-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylic acid
CID 917086
ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethyl-1H-indole-3-carboxylate hydrochloride
CID 2954950
Ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
ethyl 1-butyl-5-hydroxy-2-methyl-4-(pyrrolidin-1-ylmethyl)-1H-indole-3-carboxylate
CID 1953182
ethyl 5-acetoxy-2-((dimethylamino)methyl)-1-methyl-1H-indole-3-carboxylate hydrochloride
CID 2882647
11-Methylchromeno[4,3-b]indol-6-one
CID 12287077
ethyl 5-hydroxy-1,2-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]-1H-indole-3-carboxylate
CID 886493

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The IUPAC name of ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (CID 10951142) is ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The canonical SMILES for ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is CCOC(=O)c1c(CC)n(Cc2ccccc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3.
What is the InChIKey of ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The InChIKey is GCMYOOAJYOMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-4-25-29(31(34)36-5-2)28-24-19-32-16-15-21-17-22(35-3)11-12-23(21)30(32)37-27(24)14-13-26(28)33(25)18-20-9-7-6-8-10-20/h6-14,17,30H,4-5,15-16,18-19H2,1-3H3.
What are the key properties of ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzyl-6-ethyl-17-methoxy-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is sourced from PubChem (CID 10951142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).