5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one

C24H25N3O3 — CID 22064527

IUPAC5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(N)C(N)C(C)(C)O2
InChIInChI=1S/C24H25N3O3/c1-24(2)23(26)20(25)18-17(30-24)11-16(29-4)19-21(18)27(3)15-10-13-8-6-5-7-12(13)9-14(15)22(19)28/h5-11,20,23H,25-26H2,1-4H3
InChIKeyRYLSGIOKYGYPNS-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.35
Rot. Bonds1

About 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one

5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (PubChem CID 22064527) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one.

Molecular Properties

Compound Name5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
PubChem CID22064527
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(N)C(N)C(C)(C)O2
InChIInChI=1S/C24H25N3O3/c1-24(2)23(26)20(25)18-17(30-24)11-16(29-4)19-21(18)27(3)15-10-13-8-6-5-7-12(13)9-14(15)22(19)28/h5-11,20,23H,25-26H2,1-4H3
InChIKeyRYLSGIOKYGYPNS-UHFFFAOYSA-N
XLogP3.35
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The IUPAC name of 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (CID 22064527) is 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one.
What is the SMILES notation for 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The canonical SMILES for 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(N)C(N)C(C)(C)O2.
What is the InChIKey of 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The InChIKey is RYLSGIOKYGYPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-24(2)23(26)20(25)18-17(30-24)11-16(29-4)19-21(18)27(3)15-10-13-8-6-5-7-12(13)9-14(15)22(19)28/h5-11,20,23H,25-26H2,1-4H3.
What are the key properties of 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one has a molecular weight of 403.48 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one is sourced from PubChem (CID 22064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).