2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid

C23H28N2O5 — CID 6713822

IUPAC2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@H]([C@H]5C[C@H]41)[C@@H]3N2
InChIInChI=1S/C23H28N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-22-21-13-7-19-23(14,22)4-5-25(19)11-12(13)3-6-30-18(21)10-20(26)27/h3,8-9,13,18-19,21-22,24H,4-7,10-11H2,1-2H3,(H,26,27)/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKeyRJTMEFDVTNQHTN-IBTVXLQLSA-N
MW412.49 g/mol
LogP2.26
Rot. Bonds4

About 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid

2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid (PubChem CID 6713822) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid
PubChem CID6713822
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@H]([C@H]5C[C@H]41)[C@@H]3N2
InChIInChI=1S/C23H28N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-22-21-13-7-19-23(14,22)4-5-25(19)11-12(13)3-6-30-18(21)10-20(26)27/h3,8-9,13,18-19,21-22,24H,4-7,10-11H2,1-2H3,(H,26,27)/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKeyRJTMEFDVTNQHTN-IBTVXLQLSA-N
XLogP2.26
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid?
The IUPAC name of 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid (CID 6713822) is 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid.
What is the SMILES notation for 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid?
The canonical SMILES for 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid is COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@H]([C@H]5C[C@H]41)[C@@H]3N2.
What is the InChIKey of 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid?
The InChIKey is RJTMEFDVTNQHTN-IBTVXLQLSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-22-21-13-7-19-23(14,22)4-5-25(19)11-12(13)3-6-30-18(21)10-20(26)27/h3,8-9,13,18-19,21-22,24H,4-7,10-11H2,1-2H3,(H,26,27)/t13-,18-,19-,21-,22-,23+/m0/s1.
What are the key properties of 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid?
2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid has a molecular weight of 412.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,12S,13R,14S,19R,21S)-7,8-dimethoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl]acetic acid is sourced from PubChem (CID 6713822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).