4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one

C21H22N4O3 — CID 138585111

IUPAC4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
SMILESCOc1cc2c(=O)n(C3CCNCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIInChI=1S/C21H22N4O3/c1-27-17-9-14-15(10-18(17)28-2)21(26)25(12-3-6-22-7-4-12)19-13-5-8-23-20(13)24-11-16(14)19/h5,8-12,22H,3-4,6-7H2,1-2H3,(H,23,24)
InChIKeyUSKNKBXRDISSHA-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.97
Rot. Bonds3

About 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one

4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one (PubChem CID 138585111) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one.

Molecular Properties

Compound Name4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
PubChem CID138585111
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
SMILESCOc1cc2c(=O)n(C3CCNCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIInChI=1S/C21H22N4O3/c1-27-17-9-14-15(10-18(17)28-2)21(26)25(12-3-6-22-7-4-12)19-13-5-8-23-20(13)24-11-16(14)19/h5,8-12,22H,3-4,6-7H2,1-2H3,(H,23,24)
InChIKeyUSKNKBXRDISSHA-UHFFFAOYSA-N
XLogP2.97
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
The IUPAC name of 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one (CID 138585111) is 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one.
What is the SMILES notation for 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
The canonical SMILES for 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one is COc1cc2c(=O)n(C3CCNCC3)c3c4cc[nH]c4ncc3c2cc1OC.
What is the InChIKey of 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
The InChIKey is USKNKBXRDISSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-17-9-14-15(10-18(17)28-2)21(26)25(12-3-6-22-7-4-12)19-13-5-8-23-20(13)24-11-16(14)19/h5,8-12,22H,3-4,6-7H2,1-2H3,(H,23,24).
What are the key properties of 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one has a molecular weight of 378.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one is sourced from PubChem (CID 138585111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).