18-[3-(piperazine-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

C27H29N9O2 — CID 135907028

IUPAC18-[3-(piperazine-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
SMILESO=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)nc(nc23)Nc2cccc(c2)N1
InChIInChI=1S/C27H29N9O2/c37-23-10-2-1-5-19-17-29-36-24(19)33-26(31-22-9-4-8-21(16-22)30-23)34-27(36)32-20-7-3-6-18(15-20)25(38)35-13-11-28-12-14-35/h3-4,6-9,15-17,28H,1-2,5,10-14H2,(H,30,37)(H2,31,32,33,34)
InChIKeyOXSWMBUZNQIMML-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.32
Rot. Bonds3

About 18-[3-(piperazine-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-(piperazine-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 135907028) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 18-[3-(piperazine-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-(piperazine-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 CID135907028
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name18-[3-(piperazine-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
SMILESO=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)nc(nc23)Nc2cccc(c2)N1
InChIInChI=1S/C27H29N9O2/c37-23-10-2-1-5-19-17-29-36-24(19)33-26(31-22-9-4-8-21(16-22)30-23)34-27(36)32-20-7-3-6-18(15-20)25(38)35-13-11-28-12-14-35/h3-4,6-9,15-17,28H,1-2,5,10-14H2,(H,30,37)(H2,31,32,33,34)
InChIKeyOXSWMBUZNQIMML-UHFFFAOYSA-N
XLogP3.32
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 18-[3-(piperazine-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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Related Compounds

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19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one
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1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
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CID 146675161
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Cyclopenta[a]fluorene-4,10-dione, 1-phenyl-5,5a-dihydro-1H-1,2,5,10a-tetraaza-
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Frequently Asked Questions

What is the IUPAC name of 18-[3-(piperazine-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-(piperazine-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 135907028) is 18-[3-(piperazine-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-(piperazine-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-(piperazine-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 O=C1CCCCc2cnn3c(Nc4cccc(C(=O)N5CCNCC5)c4)nc(nc23)Nc2cccc(c2)N1.
What is the InChIKey of 18-[3-(piperazine-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 OXSWMBUZNQIMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c37-23-10-2-1-5-19-17-29-36-24(19)33-26(31-22-9-4-8-21(16-22)30-23)34-27(36)32-20-7-3-6-18(15-20)25(38)35-13-11-28-12-14-35/h3-4,6-9,15-17,28H,1-2,5,10-14H2,(H,30,37)(H2,31,32,33,34).
What are the key properties of 18-[3-(piperazine-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-(piperazine-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 511.59 g/mol, XLogP of 3.32, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(piperazine-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 135907028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).