(11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione

C23H24N2O5 — CID 71304835

IUPAC(11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione
SMILESCOc1cc2c3c4n(c2cc1OC)C(=O)C[C@@H]1OCC=C2CN(CC3)C(=O)C[C@@H]2[C@H]41
InChIInChI=1S/C23H24N2O5/c1-28-17-7-15-13-3-5-24-11-12-4-6-30-19-10-21(27)25(16(15)9-18(17)29-2)23(13)22(19)14(12)8-20(24)26/h4,7,9,14,19,22H,3,5-6,8,10-11H2,1-2H3/t14-,19-,22-/m0/s1
InChIKeyKSYYPAKHVKTWTO-DVXDUOKCSA-N
MW408.45 g/mol
LogP2.52
Rot. Bonds2

About (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione

(11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione (PubChem CID 71304835) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione.

Molecular Properties

Compound Name(11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione
PubChem CID71304835
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione
SMILESCOc1cc2c3c4n(c2cc1OC)C(=O)C[C@@H]1OCC=C2CN(CC3)C(=O)C[C@@H]2[C@H]41
InChIInChI=1S/C23H24N2O5/c1-28-17-7-15-13-3-5-24-11-12-4-6-30-19-10-21(27)25(16(15)9-18(17)29-2)23(13)22(19)14(12)8-20(24)26/h4,7,9,14,19,22H,3,5-6,8,10-11H2,1-2H3/t14-,19-,22-/m0/s1
InChIKeyKSYYPAKHVKTWTO-DVXDUOKCSA-N
XLogP2.52
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
The IUPAC name of (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione (CID 71304835) is (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione.
What is the SMILES notation for (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
The canonical SMILES for (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione is COc1cc2c3c4n(c2cc1OC)C(=O)C[C@@H]1OCC=C2CN(CC3)C(=O)C[C@@H]2[C@H]41.
What is the InChIKey of (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
The InChIKey is KSYYPAKHVKTWTO-DVXDUOKCSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-28-17-7-15-13-3-5-24-11-12-4-6-30-19-10-21(27)25(16(15)9-18(17)29-2)23(13)22(19)14(12)8-20(24)26/h4,7,9,14,19,22H,3,5-6,8,10-11H2,1-2H3/t14-,19-,22-/m0/s1.
What are the key properties of (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
(11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione has a molecular weight of 408.45 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione is sourced from PubChem (CID 71304835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).