7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

C26H26ClN7O — CID 139503163

IUPAC7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCN1CCN(c2ccc(Nc3cc4c(cn3)C(=O)N(c3ccccc3Cl)C3=NCCN34)cc2)CC1
InChIInChI=1S/C26H26ClN7O/c1-31-12-14-32(15-13-31)19-8-6-18(7-9-19)30-24-16-23-20(17-29-24)25(35)34(26-28-10-11-33(23)26)22-5-3-2-4-21(22)27/h2-9,16-17H,10-15H2,1H3,(H,29,30)
InChIKeyYMFAKANURAVFGL-UHFFFAOYSA-N
MW488.00 g/mol
LogP4.07
Rot. Bonds4

About 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (PubChem CID 139503163) has the molecular formula C26H26ClN7O and a molecular weight of 488.00 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
PubChem CID139503163
Molecular FormulaC26H26ClN7O
Molecular Weight488.00 g/mol
Exact Mass487.19
IUPAC Name7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCN1CCN(c2ccc(Nc3cc4c(cn3)C(=O)N(c3ccccc3Cl)C3=NCCN34)cc2)CC1
InChIInChI=1S/C26H26ClN7O/c1-31-12-14-32(15-13-31)19-8-6-18(7-9-19)30-24-16-23-20(17-29-24)25(35)34(26-28-10-11-33(23)26)22-5-3-2-4-21(22)27/h2-9,16-17H,10-15H2,1H3,(H,29,30)
InChIKeyYMFAKANURAVFGL-UHFFFAOYSA-N
XLogP4.07
TPSA67.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The IUPAC name of 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (CID 139503163) is 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.
What is the SMILES notation for 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The canonical SMILES for 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is CN1CCN(c2ccc(Nc3cc4c(cn3)C(=O)N(c3ccccc3Cl)C3=NCCN34)cc2)CC1.
What is the InChIKey of 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The InChIKey is YMFAKANURAVFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O/c1-31-12-14-32(15-13-31)19-8-6-18(7-9-19)30-24-16-23-20(17-29-24)25(35)34(26-28-10-11-33(23)26)22-5-3-2-4-21(22)27/h2-9,16-17H,10-15H2,1H3,(H,29,30).
What are the key properties of 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one has a molecular weight of 488.00 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-12-[4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is sourced from PubChem (CID 139503163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).