methyl 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

C23H24N2O4 — CID 10982070

IUPACmethyl 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
SMILESCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C23H24N2O4/c1-13-20(23(26)28-4)21-17-12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19(17)8-7-18(21)24(13)2/h5-8,11,22H,9-10,12H2,1-4H3
InChIKeyIBWCPVIKXQCSIK-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.73
Rot. Bonds2

About methyl 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

methyl 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 10982070) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID10982070
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C23H24N2O4/c1-13-20(23(26)28-4)21-17-12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19(17)8-7-18(21)24(13)2/h5-8,11,22H,9-10,12H2,1-4H3
InChIKeyIBWCPVIKXQCSIK-UHFFFAOYSA-N
XLogP3.73
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 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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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 10982070) is methyl 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 methyl 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 methyl 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 COC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3.
What is the InChIKey of methyl 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 IBWCPVIKXQCSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-13-20(23(26)28-4)21-17-12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19(17)8-7-18(21)24(13)2/h5-8,11,22H,9-10,12H2,1-4H3.
What are the key properties of methyl 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?
methyl 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 392.46 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 10982070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).