13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

C27H21ClN4O — CID 3694660

IUPAC13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCOc1cccc(C2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)c1
InChIInChI=1S/C27H21ClN4O/c1-17-25-26(19-7-5-8-22(16-19)33-2)31-23-9-4-3-6-18(23)10-15-24(31)29-27(25)32(30-17)21-13-11-20(28)12-14-21/h3-16,26H,1-2H3
InChIKeyWRVVQHYLCPHQET-UHFFFAOYSA-N
MW452.95 g/mol
LogP6.51
Rot. Bonds3

About 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (PubChem CID 3694660) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.

Molecular Properties

Compound Name13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
PubChem CID3694660
Molecular FormulaC27H21ClN4O
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC Name13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCOc1cccc(C2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)c1
InChIInChI=1S/C27H21ClN4O/c1-17-25-26(19-7-5-8-22(16-19)33-2)31-23-9-4-3-6-18(23)10-15-24(31)29-27(25)32(30-17)21-13-11-20(28)12-14-21/h3-16,26H,1-2H3
InChIKeyWRVVQHYLCPHQET-UHFFFAOYSA-N
XLogP6.51
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The IUPAC name of 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (CID 3694660) is 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.
What is the SMILES notation for 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The canonical SMILES for 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is COc1cccc(C2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)c1.
What is the InChIKey of 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The InChIKey is WRVVQHYLCPHQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O/c1-17-25-26(19-7-5-8-22(16-19)33-2)31-23-9-4-3-6-18(23)10-15-24(31)29-27(25)32(30-17)21-13-11-20(28)12-14-21/h3-16,26H,1-2H3.
What are the key properties of 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene has a molecular weight of 452.95 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-17-(3-methoxyphenyl)-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is sourced from PubChem (CID 3694660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).