propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate

C26H36N2O4 — CID 11037555

IUPACpropan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
SMILESC=C1C[C@H]2N(C)c3c(ccc(OC)c3OC)[C@]23CCN2CCC[C@@]1(CC(=O)OC(C)C)[C@@H]23
InChIInChI=1S/C26H36N2O4/c1-16(2)32-21(29)15-25-10-7-12-28-13-11-26(24(25)28)18-8-9-19(30-5)23(31-6)22(18)27(4)20(26)14-17(25)3/h8-9,16,20,24H,3,7,10-15H2,1-2,4-6H3/t20-,24-,25+,26-/m1/s1
InChIKeySKSSLSATXIORED-YEHREXKJSA-N
MW440.58 g/mol
LogP3.92
Rot. Bonds5

About propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate

propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate (PubChem CID 11037555) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
PubChem CID11037555
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Namepropan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
SMILESC=C1C[C@H]2N(C)c3c(ccc(OC)c3OC)[C@]23CCN2CCC[C@@]1(CC(=O)OC(C)C)[C@@H]23
InChIInChI=1S/C26H36N2O4/c1-16(2)32-21(29)15-25-10-7-12-28-13-11-26(24(25)28)18-8-9-19(30-5)23(31-6)22(18)27(4)20(26)14-17(25)3/h8-9,16,20,24H,3,7,10-15H2,1-2,4-6H3/t20-,24-,25+,26-/m1/s1
InChIKeySKSSLSATXIORED-YEHREXKJSA-N
XLogP3.92
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The IUPAC name of propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate (CID 11037555) is propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate is C=C1C[C@H]2N(C)c3c(ccc(OC)c3OC)[C@]23CCN2CCC[C@@]1(CC(=O)OC(C)C)[C@@H]23.
What is the InChIKey of propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The InChIKey is SKSSLSATXIORED-YEHREXKJSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-16(2)32-21(29)15-25-10-7-12-28-13-11-26(24(25)28)18-8-9-19(30-5)23(31-6)22(18)27(4)20(26)14-17(25)3/h8-9,16,20,24H,3,7,10-15H2,1-2,4-6H3/t20-,24-,25+,26-/m1/s1.
What are the key properties of propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate has a molecular weight of 440.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate is sourced from PubChem (CID 11037555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).