[(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate

C23H28N2O5 — CID 57411249

IUPAC[(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate
SMILESCOc1cc2[nH]c3c(c2cc1OC)CCN1CC2C(CC31)C(OC(C)=O)=CO[C@H]2C
InChIInChI=1S/C23H28N2O5/c1-12-17-10-25-6-5-14-15-8-20(27-3)21(28-4)9-18(15)24-23(14)19(25)7-16(17)22(11-29-12)30-13(2)26/h8-9,11-12,16-17,19,24H,5-7,10H2,1-4H3/t12-,16?,17?,19?/m0/s1
InChIKeyUBSFKTQYTDJRIZ-URUMGGPKSA-N
MW412.49 g/mol
LogP3.54
Rot. Bonds3

About [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate

[(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate (PubChem CID 57411249) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate.

Molecular Properties

Compound Name[(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate
PubChem CID57411249
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate
SMILESCOc1cc2[nH]c3c(c2cc1OC)CCN1CC2C(CC31)C(OC(C)=O)=CO[C@H]2C
InChIInChI=1S/C23H28N2O5/c1-12-17-10-25-6-5-14-15-8-20(27-3)21(28-4)9-18(15)24-23(14)19(25)7-16(17)22(11-29-12)30-13(2)26/h8-9,11-12,16-17,19,24H,5-7,10H2,1-4H3/t12-,16?,17?,19?/m0/s1
InChIKeyUBSFKTQYTDJRIZ-URUMGGPKSA-N
XLogP3.54
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate with MolForge

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Related Compounds

[(15R,16R)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaen-19-yl] acetate
CID 57411018
methyl (1S,16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 46940630
methyl (1R,15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;hydrochloride
CID 21155989
[(16S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaen-19-yl] acetate;molecular hydrogen
CID 161095902
methyl (15R,16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;molecular hydrogen
CID 158606529
1-(dimethylamino)ethyl (1R,15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;dihydrochloride
CID 21115034
(16S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylic acid
CID 57410639
methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
CID 57410768
methyl (1R,16S)-6,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate;molecular hydrogen
CID 160529241
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
(1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 118375306
(15R,16S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide
CID 57410519

Frequently Asked Questions

What is the IUPAC name of [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate?
The IUPAC name of [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate (CID 57411249) is [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate.
What is the SMILES notation for [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate?
The canonical SMILES for [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate is COc1cc2[nH]c3c(c2cc1OC)CCN1CC2C(CC31)C(OC(C)=O)=CO[C@H]2C.
What is the InChIKey of [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate?
The InChIKey is UBSFKTQYTDJRIZ-URUMGGPKSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-12-17-10-25-6-5-14-15-8-20(27-3)21(28-4)9-18(15)24-23(14)19(25)7-16(17)22(11-29-12)30-13(2)26/h8-9,11-12,16-17,19,24H,5-7,10H2,1-4H3/t12-,16?,17?,19?/m0/s1.
What are the key properties of [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate?
[(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate has a molecular weight of 412.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaen-19-yl] acetate is sourced from PubChem (CID 57411249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).