17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one

C25H28N4O — CID 59724216

IUPAC17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
SMILESCc1c2c(=O)n(CCCN)c3cc4c(cc3c2nn1Cc1ccccc1)CCCC4
InChIInChI=1S/C25H28N4O/c1-17-23-24(27-29(17)16-18-8-3-2-4-9-18)21-14-19-10-5-6-11-20(19)15-22(21)28(25(23)30)13-7-12-26/h2-4,8-9,14-15H,5-7,10-13,16,26H2,1H3
InChIKeyABBIXOPLBUFGMP-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.94
Rot. Bonds5

About 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one

17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one (PubChem CID 59724216) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one.

Molecular Properties

Compound Name17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
PubChem CID59724216
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
SMILESCc1c2c(=O)n(CCCN)c3cc4c(cc3c2nn1Cc1ccccc1)CCCC4
InChIInChI=1S/C25H28N4O/c1-17-23-24(27-29(17)16-18-8-3-2-4-9-18)21-14-19-10-5-6-11-20(19)15-22(21)28(25(23)30)13-7-12-26/h2-4,8-9,14-15H,5-7,10-13,16,26H2,1H3
InChIKeyABBIXOPLBUFGMP-UHFFFAOYSA-N
XLogP3.94
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
The IUPAC name of 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one (CID 59724216) is 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one.
What is the SMILES notation for 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
The canonical SMILES for 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one is Cc1c2c(=O)n(CCCN)c3cc4c(cc3c2nn1Cc1ccccc1)CCCC4.
What is the InChIKey of 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
The InChIKey is ABBIXOPLBUFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-17-23-24(27-29(17)16-18-8-3-2-4-9-18)21-14-19-10-5-6-11-20(19)15-22(21)28(25(23)30)13-7-12-26/h2-4,8-9,14-15H,5-7,10-13,16,26H2,1H3.
What are the key properties of 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one has a molecular weight of 400.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-aminopropyl)-13-benzyl-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one is sourced from PubChem (CID 59724216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).