ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane

C25H30N2O4 — CID 143661454

IUPACethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane
SMILESC.C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)C(OC)C(=O)OC2.CC
InChIInChI=1S/C22H20N2O4.C2H6.CH4/c1-4-13-14-7-12(25)5-6-18(14)23-20-16(13)9-24-11(2)17-10-28-22(26)21(27-3)15(17)8-19(20)24;1-2;/h5-8,21,25H,2,4,9-10H2,1,3H3;1-2H3;1H4
InChIKeyBUFYIPOYNWVBON-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.72
Rot. Bonds2

About ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane

ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane (PubChem CID 143661454) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane.

Molecular Properties

Compound Nameethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane
PubChem CID143661454
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane
SMILESC.C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)C(OC)C(=O)OC2.CC
InChIInChI=1S/C22H20N2O4.C2H6.CH4/c1-4-13-14-7-12(25)5-6-18(14)23-20-16(13)9-24-11(2)17-10-28-22(26)21(27-3)15(17)8-19(20)24;1-2;/h5-8,21,25H,2,4,9-10H2,1,3H3;1-2H3;1H4
InChIKeyBUFYIPOYNWVBON-UHFFFAOYSA-N
XLogP4.72
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane?
The IUPAC name of ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane (CID 143661454) is ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane.
What is the SMILES notation for ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane?
The canonical SMILES for ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane is C.C=C1C2=C(C=C3c4nc5ccc(O)cc5c(CC)c4CN13)C(OC)C(=O)OC2.CC.
What is the InChIKey of ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane?
The InChIKey is BUFYIPOYNWVBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4.C2H6.CH4/c1-4-13-14-7-12(25)5-6-18(14)23-20-16(13)9-24-11(2)17-10-28-22(26)21(27-3)15(17)8-19(20)24;1-2;/h5-8,21,25H,2,4,9-10H2,1,3H3;1-2H3;1H4.
What are the key properties of ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane?
ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane has a molecular weight of 422.53 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-ethyl-7-hydroxy-19-methoxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-18-one;methane is sourced from PubChem (CID 143661454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).