17-butyl-13-(3-methylbutyl)-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

C21H25N5O — CID 663965

IUPAC17-butyl-13-(3-methylbutyl)-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
SMILESCCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21
InChIInChI=1S/C21H25N5O/c1-4-5-11-26-19-17(21(27)25(13-22-19)12-10-14(2)3)18-20(26)24-16-9-7-6-8-15(16)23-18/h6-9,13-14H,4-5,10-12H2,1-3H3
InChIKeyOLQDCHRGCXVJBJ-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.14
Rot. Bonds6

About 17-butyl-13-(3-methylbutyl)-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

17-butyl-13-(3-methylbutyl)-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 663965) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 17-butyl-13-(3-methylbutyl)-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 Name17-butyl-13-(3-methylbutyl)-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 CID663965
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name17-butyl-13-(3-methylbutyl)-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
SMILESCCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21
InChIInChI=1S/C21H25N5O/c1-4-5-11-26-19-17(21(27)25(13-22-19)12-10-14(2)3)18-20(26)24-16-9-7-6-8-15(16)23-18/h6-9,13-14H,4-5,10-12H2,1-3H3
InChIKeyOLQDCHRGCXVJBJ-UHFFFAOYSA-N
XLogP4.14
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-butyl-13-(3-methylbutyl)-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 17-butyl-13-(3-methylbutyl)-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 17-butyl-13-(3-methylbutyl)-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 663965) is 17-butyl-13-(3-methylbutyl)-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 17-butyl-13-(3-methylbutyl)-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 17-butyl-13-(3-methylbutyl)-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 CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21.
What is the InChIKey of 17-butyl-13-(3-methylbutyl)-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 OLQDCHRGCXVJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-4-5-11-26-19-17(21(27)25(13-22-19)12-10-14(2)3)18-20(26)24-16-9-7-6-8-15(16)23-18/h6-9,13-14H,4-5,10-12H2,1-3H3.
What are the key properties of 17-butyl-13-(3-methylbutyl)-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?
17-butyl-13-(3-methylbutyl)-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 363.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-butyl-13-(3-methylbutyl)-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 663965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).