methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate

C26H22N2O5 — CID 57408330

IUPACmethyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate
SMILESC=C(C(=O)OC)C1c2ccc(OC)cc2Cn2c3ccccc3c3cc(C(=O)OC)nc1c32
InChIInChI=1S/C26H22N2O5/c1-14(25(29)32-3)22-17-10-9-16(31-2)11-15(17)13-28-21-8-6-5-7-18(21)19-12-20(26(30)33-4)27-23(22)24(19)28/h5-12,22H,1,13H2,2-4H3
InChIKeyHFANNPMVQLFQNM-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.21
Rot. Bonds4

About methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate

methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate (PubChem CID 57408330) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate
PubChem CID57408330
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate
SMILESC=C(C(=O)OC)C1c2ccc(OC)cc2Cn2c3ccccc3c3cc(C(=O)OC)nc1c32
InChIInChI=1S/C26H22N2O5/c1-14(25(29)32-3)22-17-10-9-16(31-2)11-15(17)13-28-21-8-6-5-7-18(21)19-12-20(26(30)33-4)27-23(22)24(19)28/h5-12,22H,1,13H2,2-4H3
InChIKeyHFANNPMVQLFQNM-UHFFFAOYSA-N
XLogP4.21
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate?
The IUPAC name of methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate (CID 57408330) is methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate.
What is the SMILES notation for methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate?
The canonical SMILES for methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate is C=C(C(=O)OC)C1c2ccc(OC)cc2Cn2c3ccccc3c3cc(C(=O)OC)nc1c32.
What is the InChIKey of methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate?
The InChIKey is HFANNPMVQLFQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-14(25(29)32-3)22-17-10-9-16(31-2)11-15(17)13-28-21-8-6-5-7-18(21)19-12-20(26(30)33-4)27-23(22)24(19)28/h5-12,22H,1,13H2,2-4H3.
What are the key properties of methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate?
methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate is sourced from PubChem (CID 57408330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).