18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one

C28H31N9O2 — CID 135907020

IUPAC18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
SMILESCN1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1
InChIInChI=1S/C28H31N9O2/c1-35-12-14-36(15-13-35)26(39)19-7-4-8-21(16-19)32-28-34-27-31-23-10-5-9-22(17-23)30-24(38)11-3-2-6-20-18-29-37(28)25(20)33-27/h4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,30,38)(H2,31,32,33,34)
InChIKeyYCLTVFQQHWLXJF-UHFFFAOYSA-N
MW525.62 g/mol
LogP3.66
Rot. Bonds3

About 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one

18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one (PubChem CID 135907020) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one.

Molecular Properties

Compound Name18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
PubChem CID135907020
Molecular FormulaC28H31N9O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
SMILESCN1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1
InChIInChI=1S/C28H31N9O2/c1-35-12-14-36(15-13-35)26(39)19-7-4-8-21(16-19)32-28-34-27-31-23-10-5-9-22(17-23)30-24(38)11-3-2-6-20-18-29-37(28)25(20)33-27/h4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,30,38)(H2,31,32,33,34)
InChIKeyYCLTVFQQHWLXJF-UHFFFAOYSA-N
XLogP3.66
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?
The IUPAC name of 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one (CID 135907020) is 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one.
What is the SMILES notation for 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?
The canonical SMILES for 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one is CN1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1.
What is the InChIKey of 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?
The InChIKey is YCLTVFQQHWLXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-35-12-14-36(15-13-35)26(39)19-7-4-8-21(16-19)32-28-34-27-31-23-10-5-9-22(17-23)30-24(38)11-3-2-6-20-18-29-37(28)25(20)33-27/h4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,30,38)(H2,31,32,33,34).
What are the key properties of 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one?
18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one has a molecular weight of 525.62 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(4-methylpiperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one is sourced from PubChem (CID 135907020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).