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

C20H19N3O3 — CID 53474023

IUPAC9-[3-(2-hydroxyethylamino)propyl]-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESO=C1c2cccnc2-c2c1c1ccccc1c(=O)n2CCCNCCO
InChIInChI=1S/C20H19N3O3/c24-12-10-21-8-4-11-23-18-16(13-5-1-2-6-14(13)20(23)26)19(25)15-7-3-9-22-17(15)18/h1-3,5-7,9,21,24H,4,8,10-12H2
InChIKeyQYNVCRUVECKNFH-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.58
Rot. Bonds6

About 9-[3-(2-hydroxyethylamino)propyl]-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]-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 53474023) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 9-[3-(2-hydroxyethylamino)propyl]-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]-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 CID53474023
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name9-[3-(2-hydroxyethylamino)propyl]-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
SMILESO=C1c2cccnc2-c2c1c1ccccc1c(=O)n2CCCNCCO
InChIInChI=1S/C20H19N3O3/c24-12-10-21-8-4-11-23-18-16(13-5-1-2-6-14(13)20(23)26)19(25)15-7-3-9-22-17(15)18/h1-3,5-7,9,21,24H,4,8,10-12H2
InChIKeyQYNVCRUVECKNFH-UHFFFAOYSA-N
XLogP1.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[3-(2-hydroxyethylamino)propyl]-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]-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]-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 53474023) is 9-[3-(2-hydroxyethylamino)propyl]-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]-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]-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 O=C1c2cccnc2-c2c1c1ccccc1c(=O)n2CCCNCCO.
What is the InChIKey of 9-[3-(2-hydroxyethylamino)propyl]-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 QYNVCRUVECKNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-12-10-21-8-4-11-23-18-16(13-5-1-2-6-14(13)20(23)26)19(25)15-7-3-9-22-17(15)18/h1-3,5-7,9,21,24H,4,8,10-12H2.
What are the key properties of 9-[3-(2-hydroxyethylamino)propyl]-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]-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 349.39 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-hydroxyethylamino)propyl]-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 53474023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).