methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate

C22H28N2O4 — CID 71544800

IUPACmethyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate
SMILESCOC(=O)C[C@@]12CCCN3CC[C@@H](c4[nH]c5c(OC)c(OC)ccc5c4C1)[C@H]32
InChIInChI=1S/C22H28N2O4/c1-26-16-6-5-13-15-11-22(12-17(25)27-2)8-4-9-24-10-7-14(21(22)24)18(15)23-19(13)20(16)28-3/h5-6,14,21,23H,4,7-12H2,1-3H3/t14-,21-,22+/m0/s1
InChIKeyJBNGRNILCBIHDY-JQOQJDEVSA-N
MW384.48 g/mol
LogP3.24
Rot. Bonds4

About methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate

methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate (PubChem CID 71544800) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate
PubChem CID71544800
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate
SMILESCOC(=O)C[C@@]12CCCN3CC[C@@H](c4[nH]c5c(OC)c(OC)ccc5c4C1)[C@H]32
InChIInChI=1S/C22H28N2O4/c1-26-16-6-5-13-15-11-22(12-17(25)27-2)8-4-9-24-10-7-14(21(22)24)18(15)23-19(13)20(16)28-3/h5-6,14,21,23H,4,7-12H2,1-3H3/t14-,21-,22+/m0/s1
InChIKeyJBNGRNILCBIHDY-JQOQJDEVSA-N
XLogP3.24
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate with MolForge

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Related Compounds

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CID 102440497
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CID 101323725
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CID 162900075
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate?
The IUPAC name of methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate (CID 71544800) is methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate?
The canonical SMILES for methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate is COC(=O)C[C@@]12CCCN3CC[C@@H](c4[nH]c5c(OC)c(OC)ccc5c4C1)[C@H]32.
What is the InChIKey of methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate?
The InChIKey is JBNGRNILCBIHDY-JQOQJDEVSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-16-6-5-13-15-11-22(12-17(25)27-2)8-4-9-24-10-7-14(21(22)24)18(15)23-19(13)20(16)28-3/h5-6,14,21,23H,4,7-12H2,1-3H3/t14-,21-,22+/m0/s1.
What are the key properties of methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate?
methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate has a molecular weight of 384.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,12R,19S)-5,6-dimethoxy-3,16-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-2(10),4(9),5,7-tetraen-12-yl]acetate is sourced from PubChem (CID 71544800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).