6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide

C25H28ClN7O — CID 57398770

IUPAC6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide
SMILESCNC(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIInChI=1S/C25H28ClN7O/c1-27-24(34)19-7-4-16-3-5-17-14-18(6-8-22(17)33-11-9-32(2)10-12-33)29-25-28-15-20(26)23(31-25)30-21(19)13-16/h4,6-8,13-15H,3,5,9-12H2,1-2H3,(H,27,34)(H2,28,29,30,31)
InChIKeyPQJZDFQHGGDZCE-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.83
Rot. Bonds2

About 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide

6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide (PubChem CID 57398770) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide.

Molecular Properties

Compound Name6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide
PubChem CID57398770
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC Name6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide
SMILESCNC(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIInChI=1S/C25H28ClN7O/c1-27-24(34)19-7-4-16-3-5-17-14-18(6-8-22(17)33-11-9-32(2)10-12-33)29-25-28-15-20(26)23(31-25)30-21(19)13-16/h4,6-8,13-15H,3,5,9-12H2,1-2H3,(H,27,34)(H2,28,29,30,31)
InChIKeyPQJZDFQHGGDZCE-UHFFFAOYSA-N
XLogP3.83
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.83
H-Bond Donors ≤ 53
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 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide?
The IUPAC name of 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide (CID 57398770) is 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide.
What is the SMILES notation for 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide?
The canonical SMILES for 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide is CNC(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2.
What is the InChIKey of 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide?
The InChIKey is PQJZDFQHGGDZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-27-24(34)19-7-4-16-3-5-17-14-18(6-8-22(17)33-11-9-32(2)10-12-33)29-25-28-15-20(26)23(31-25)30-21(19)13-16/h4,6-8,13-15H,3,5,9-12H2,1-2H3,(H,27,34)(H2,28,29,30,31).
What are the key properties of 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide?
6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene-10-carboxamide is sourced from PubChem (CID 57398770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).