ethyl 17-methoxy-6,7-dimethyl-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

C24H26N2O4 — CID 11004046

IUPACethyl 17-methoxy-6,7-dimethyl-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(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C24H26N2O4/c1-5-29-24(27)21-14(2)25(3)19-8-9-20-18(22(19)21)13-26-11-10-15-12-16(28-4)6-7-17(15)23(26)30-20/h6-9,12,23H,5,10-11,13H2,1-4H3
InChIKeyIFGIZQGZVWYBFG-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.12
Rot. Bonds3

About ethyl 17-methoxy-6,7-dimethyl-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 17-methoxy-6,7-dimethyl-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 11004046) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 17-methoxy-6,7-dimethyl-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 17-methoxy-6,7-dimethyl-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 CID11004046
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl 17-methoxy-6,7-dimethyl-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(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C24H26N2O4/c1-5-29-24(27)21-14(2)25(3)19-8-9-20-18(22(19)21)13-26-11-10-15-12-16(28-4)6-7-17(15)23(26)30-20/h6-9,12,23H,5,10-11,13H2,1-4H3
InChIKeyIFGIZQGZVWYBFG-UHFFFAOYSA-N
XLogP4.12
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 17-methoxy-6,7-dimethyl-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 628089
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CID 1082708
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
Ethyl 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-12H-isoquino(1,2-b)pyrrolo(3,2-f)(1,3)benzoxazine-1-carboxylate
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
3-acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 711025
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
1-(1-Benzyl-2-methyl-5-prop-2-ynoxyindol-3-yl)ethanone
CID 1844663

Frequently Asked Questions

What is the IUPAC name of ethyl 17-methoxy-6,7-dimethyl-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 17-methoxy-6,7-dimethyl-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 11004046) is ethyl 17-methoxy-6,7-dimethyl-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 17-methoxy-6,7-dimethyl-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 17-methoxy-6,7-dimethyl-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(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3.
What is the InChIKey of ethyl 17-methoxy-6,7-dimethyl-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 IFGIZQGZVWYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-29-24(27)21-14(2)25(3)19-8-9-20-18(22(19)21)13-26-11-10-15-12-16(28-4)6-7-17(15)23(26)30-20/h6-9,12,23H,5,10-11,13H2,1-4H3.
What are the key properties of ethyl 17-methoxy-6,7-dimethyl-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 17-methoxy-6,7-dimethyl-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 406.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17-methoxy-6,7-dimethyl-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 11004046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).