prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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

C32H32N2O5 — CID 11092603

IUPACprop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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
SMILESC=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C32H32N2O5/c1-5-16-38-32(35)29-20(2)34(18-21-6-8-23(36-3)9-7-21)27-12-13-28-26(30(27)29)19-33-15-14-22-17-24(37-4)10-11-25(22)31(33)39-28/h5-13,17,31H,1,14-16,18-19H2,2-4H3
InChIKeyRAVGDLZWTLVAPH-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.81
Rot. Bonds7

About prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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

prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 11092603) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 Nameprop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 CID11092603
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Nameprop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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
SMILESC=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIInChI=1S/C32H32N2O5/c1-5-16-38-32(35)29-20(2)34(18-21-6-8-23(36-3)9-7-21)27-12-13-28-26(30(27)29)19-33-15-14-22-17-24(37-4)10-11-25(22)31(33)39-28/h5-13,17,31H,1,14-16,18-19H2,2-4H3
InChIKeyRAVGDLZWTLVAPH-UHFFFAOYSA-N
XLogP5.81
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 11092603) is prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 C=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3.
What is the InChIKey of prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 RAVGDLZWTLVAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-5-16-38-32(35)29-20(2)34(18-21-6-8-23(36-3)9-7-21)27-12-13-28-26(30(27)29)19-33-15-14-22-17-24(37-4)10-11-25(22)31(33)39-28/h5-13,17,31H,1,14-16,18-19H2,2-4H3.
What are the key properties of prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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?
prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 524.62 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 17-methoxy-7-[(4-methoxyphenyl)methyl]-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 11092603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).