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

C22H21N3O3 — CID 53473933

IUPAC9-(3-morpholin-4-ylpropyl)-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)n2CCCN1CCOCC1
InChIInChI=1S/C22H21N3O3/c26-21-17-7-3-8-23-19(17)20-18(21)15-5-1-2-6-16(15)22(27)25(20)10-4-9-24-11-13-28-14-12-24/h1-3,5-8H,4,9-14H2
InChIKeyDTEBVCNLHGOAID-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.33
Rot. Bonds4

About 9-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 53473933) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 9-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 CID53473933
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name9-(3-morpholin-4-ylpropyl)-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)n2CCCN1CCOCC1
InChIInChI=1S/C22H21N3O3/c26-21-17-7-3-8-23-19(17)20-18(21)15-5-1-2-6-16(15)22(27)25(20)10-4-9-24-11-13-28-14-12-24/h1-3,5-8H,4,9-14H2
InChIKeyDTEBVCNLHGOAID-UHFFFAOYSA-N
XLogP2.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 53473933) is 9-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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)n2CCCN1CCOCC1.
What is the InChIKey of 9-(3-morpholin-4-ylpropyl)-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 DTEBVCNLHGOAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21-17-7-3-8-23-19(17)20-18(21)15-5-1-2-6-16(15)22(27)25(20)10-4-9-24-11-13-28-14-12-24/h1-3,5-8H,4,9-14H2.
What are the key properties of 9-(3-morpholin-4-ylpropyl)-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-morpholin-4-ylpropyl)-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 375.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-morpholin-4-ylpropyl)-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 53473933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).