13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C22H19N5O2 — CID 659425

IUPAC13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
InChIInChI=1S/C22H19N5O2/c1-29-13-7-12-26-14-23-20-18(22(26)28)19-21(27(20)15-8-3-2-4-9-15)25-17-11-6-5-10-16(17)24-19/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyOPXYGLPHSDWDDK-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.32
Rot. Bonds5

About 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 659425) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID659425
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
InChIInChI=1S/C22H19N5O2/c1-29-13-7-12-26-14-23-20-18(22(26)28)19-21(27(20)15-8-3-2-4-9-15)25-17-11-6-5-10-16(17)24-19/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyOPXYGLPHSDWDDK-UHFFFAOYSA-N
XLogP3.32
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 659425) is 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1.
What is the InChIKey of 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is OPXYGLPHSDWDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-29-13-7-12-26-14-23-20-18(22(26)28)19-21(27(20)15-8-3-2-4-9-15)25-17-11-6-5-10-16(17)24-19/h2-6,8-11,14H,7,12-13H2,1H3.
What are the key properties of 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 385.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-methoxypropyl)-17-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 659425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).