6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one

C17H17N7O — CID 177381408

IUPAC6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one
SMILESCc1cnc2nc1Nc1cc([nH]n1)C(=O)NCCc1ccc(cc1)N2
InChIInChI=1S/C17H17N7O/c1-10-9-19-17-20-12-4-2-11(3-5-12)6-7-18-16(25)13-8-14(24-23-13)21-15(10)22-17/h2-5,8-9H,6-7H2,1H3,(H,18,25)(H3,19,20,21,22,23,24)
InChIKeyPSWCPQJFTNFMCL-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.28
Rot. Bonds

About 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one

6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one (PubChem CID 177381408) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one.

Molecular Properties

Compound Name6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one
PubChem CID177381408
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one
SMILESCc1cnc2nc1Nc1cc([nH]n1)C(=O)NCCc1ccc(cc1)N2
InChIInChI=1S/C17H17N7O/c1-10-9-19-17-20-12-4-2-11(3-5-12)6-7-18-16(25)13-8-14(24-23-13)21-15(10)22-17/h2-5,8-9H,6-7H2,1H3,(H,18,25)(H3,19,20,21,22,23,24)
InChIKeyPSWCPQJFTNFMCL-UHFFFAOYSA-N
XLogP2.28
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one?
The IUPAC name of 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one (CID 177381408) is 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one.
What is the SMILES notation for 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one?
The canonical SMILES for 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one is Cc1cnc2nc1Nc1cc([nH]n1)C(=O)NCCc1ccc(cc1)N2.
What is the InChIKey of 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one?
The InChIKey is PSWCPQJFTNFMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c1-10-9-19-17-20-12-4-2-11(3-5-12)6-7-18-16(25)13-8-14(24-23-13)21-15(10)22-17/h2-5,8-9H,6-7H2,1H3,(H,18,25)(H3,19,20,21,22,23,24).
What are the key properties of 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one?
6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one has a molecular weight of 335.37 g/mol, XLogP of 2.28, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4,8,10,11,14,23-heptazatetracyclo[15.2.2.13,7.19,12]tricosa-1(19),3,5,7(23),9,12(22),17,20-octaen-13-one is sourced from PubChem (CID 177381408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).