8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one

C17H20N4O — CID 11666515

IUPAC8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one
SMILESCc1[nH]nc2c1c(=O)n(CCCN)c1cc3c(cc21)CCC3
InChIInChI=1S/C17H20N4O/c1-10-15-16(20-19-10)13-8-11-4-2-5-12(11)9-14(13)21(17(15)22)7-3-6-18/h8-9H,2-7,18H2,1H3,(H,19,20)
InChIKeyQCJODODKOFDLRP-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.02
Rot. Bonds3

About 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one

8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one (PubChem CID 11666515) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one.

Molecular Properties

Compound Name8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one
PubChem CID11666515
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one
SMILESCc1[nH]nc2c1c(=O)n(CCCN)c1cc3c(cc21)CCC3
InChIInChI=1S/C17H20N4O/c1-10-15-16(20-19-10)13-8-11-4-2-5-12(11)9-14(13)21(17(15)22)7-3-6-18/h8-9H,2-7,18H2,1H3,(H,19,20)
InChIKeyQCJODODKOFDLRP-UHFFFAOYSA-N
XLogP2.02
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one?
The IUPAC name of 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one (CID 11666515) is 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one.
What is the SMILES notation for 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one?
The canonical SMILES for 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one is Cc1[nH]nc2c1c(=O)n(CCCN)c1cc3c(cc21)CCC3.
What is the InChIKey of 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one?
The InChIKey is QCJODODKOFDLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-10-15-16(20-19-10)13-8-11-4-2-5-12(11)9-14(13)21(17(15)22)7-3-6-18/h8-9H,2-7,18H2,1H3,(H,19,20).
What are the key properties of 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one?
8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one has a molecular weight of 296.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropyl)-5-methyl-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,5,10,15-pentaen-7-one is sourced from PubChem (CID 11666515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).