ethyl 7-ethyl-17-methoxy-6-methyl-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

C25H28N2O4 — CID 11048067

IUPACethyl 7-ethyl-17-methoxy-6-methyl-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(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C25H28N2O4/c1-5-27-15(3)22(25(28)30-6-2)23-19-14-26-12-11-16-13-17(29-4)7-8-18(16)24(26)31-21(19)10-9-20(23)27/h7-10,13,24H,5-6,11-12,14H2,1-4H3
InChIKeyQTRFYRFDHGEFHT-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.60
Rot. Bonds4

About ethyl 7-ethyl-17-methoxy-6-methyl-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-ethyl-17-methoxy-6-methyl-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 11048067) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 7-ethyl-17-methoxy-6-methyl-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-ethyl-17-methoxy-6-methyl-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 CID11048067
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl 7-ethyl-17-methoxy-6-methyl-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(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C25H28N2O4/c1-5-27-15(3)22(25(28)30-6-2)23-19-14-26-12-11-16-13-17(29-4)7-8-18(16)24(26)31-21(19)10-9-20(23)27/h7-10,13,24H,5-6,11-12,14H2,1-4H3
InChIKeyQTRFYRFDHGEFHT-UHFFFAOYSA-N
XLogP4.60
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-ethyl-17-methoxy-6-methyl-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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethyl-17-methoxy-6-methyl-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-ethyl-17-methoxy-6-methyl-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 11048067) is ethyl 7-ethyl-17-methoxy-6-methyl-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-ethyl-17-methoxy-6-methyl-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-ethyl-17-methoxy-6-methyl-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(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3.
What is the InChIKey of ethyl 7-ethyl-17-methoxy-6-methyl-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 QTRFYRFDHGEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-27-15(3)22(25(28)30-6-2)23-19-14-26-12-11-16-13-17(29-4)7-8-18(16)24(26)31-21(19)10-9-20(23)27/h7-10,13,24H,5-6,11-12,14H2,1-4H3.
What are the key properties of ethyl 7-ethyl-17-methoxy-6-methyl-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-ethyl-17-methoxy-6-methyl-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 420.51 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethyl-17-methoxy-6-methyl-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 11048067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).