9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione

C22H23N3O5 — CID 53474108

IUPAC9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESCOc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1ncccc1C3=O
InChIInChI=1S/C22H23N3O5/c1-29-16-11-14-15(12-17(16)30-2)22(28)25(9-4-6-23-8-10-26)20-18(14)21(27)13-5-3-7-24-19(13)20/h3,5,7,11-12,23,26H,4,6,8-10H2,1-2H3
InChIKeyFGWJIVPGVLVMDV-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.60
Rot. Bonds8

About 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione

9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione (PubChem CID 53474108) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione.

Molecular Properties

Compound Name9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
PubChem CID53474108
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESCOc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1ncccc1C3=O
InChIInChI=1S/C22H23N3O5/c1-29-16-11-14-15(12-17(16)30-2)22(28)25(9-4-6-23-8-10-26)20-18(14)21(27)13-5-3-7-24-19(13)20/h3,5,7,11-12,23,26H,4,6,8-10H2,1-2H3
InChIKeyFGWJIVPGVLVMDV-UHFFFAOYSA-N
XLogP1.60
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The IUPAC name of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione (CID 53474108) is 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione.
What is the SMILES notation for 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The canonical SMILES for 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione is COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1ncccc1C3=O.
What is the InChIKey of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
The InChIKey is FGWJIVPGVLVMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-29-16-11-14-15(12-17(16)30-2)22(28)25(9-4-6-23-8-10-26)20-18(14)21(27)13-5-3-7-24-19(13)20/h3,5,7,11-12,23,26H,4,6,8-10H2,1-2H3.
What are the key properties of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione?
9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione has a molecular weight of 409.44 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione is sourced from PubChem (CID 53474108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).