(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

C21H24N2O4 — CID 57410639

IUPAC(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
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1CC2C(CC31)C(C(=O)O)=CO[C@H]2C
InChIInChI=1S/C21H24N2O4/c1-11-16-9-23-6-5-13-15-7-12(26-2)3-4-18(15)22-20(13)19(23)8-14(16)17(10-27-11)21(24)25/h3-4,7,10-11,14,16,19,22H,5-6,8-9H2,1-2H3,(H,24,25)/t11-,14?,16?,19?/m0/s1
InChIKeyIZTKITQVAZEEPI-KHKVHQLSSA-N
MW368.43 g/mol
LogP3.10
Rot. Bonds2

About (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

(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 (PubChem CID 57410639) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57410639
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(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
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1CC2C(CC31)C(C(=O)O)=CO[C@H]2C
InChIInChI=1S/C21H24N2O4/c1-11-16-9-23-6-5-13-15-7-12(26-2)3-4-18(15)22-20(13)19(23)8-14(16)17(10-27-11)21(24)25/h3-4,7,10-11,14,16,19,22H,5-6,8-9H2,1-2H3,(H,24,25)/t11-,14?,16?,19?/m0/s1
InChIKeyIZTKITQVAZEEPI-KHKVHQLSSA-N
XLogP3.10
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
[(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 (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,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
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
2-aminoethanol;(1S,15S,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 3060112
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
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
[(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
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
butyl (1S,15R,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-carboxylate
CID 3061384

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2[nH]c3c(c2c1)CCN1CC2C(CC31)C(C(=O)O)=CO[C@H]2C.
What is the InChIKey of (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?
The InChIKey is IZTKITQVAZEEPI-KHKVHQLSSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-11-16-9-23-6-5-13-15-7-12(26-2)3-4-18(15)22-20(13)19(23)8-14(16)17(10-27-11)21(24)25/h3-4,7,10-11,14,16,19,22H,5-6,8-9H2,1-2H3,(H,24,25)/t11-,14?,16?,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57410639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).