2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C28H34N8O2S — CID 137397042

IUPAC2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc5c(n4)N(C)c4ccsc4C(=O)N5C)cc3)CC2)CC1
InChIInChI=1S/C28H34N8O2S/c1-32-13-15-35(16-14-32)21-8-11-36(12-9-21)26(37)19-4-6-20(7-5-19)30-28-29-18-23-25(31-28)33(2)22-10-17-39-24(22)27(38)34(23)3/h4-7,10,17-18,21H,8-9,11-16H2,1-3H3,(H,29,30,31)
InChIKeyZDUMXWNHHKGJGY-UHFFFAOYSA-N
MW546.70 g/mol
LogP3.49
Rot. Bonds4

About 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 137397042) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID137397042
Molecular FormulaC28H34N8O2S
Molecular Weight546.70 g/mol
Exact Mass546.25
IUPAC Name2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc5c(n4)N(C)c4ccsc4C(=O)N5C)cc3)CC2)CC1
InChIInChI=1S/C28H34N8O2S/c1-32-13-15-35(16-14-32)21-8-11-36(12-9-21)26(37)19-4-6-20(7-5-19)30-28-29-18-23-25(31-28)33(2)22-10-17-39-24(22)27(38)34(23)3/h4-7,10,17-18,21H,8-9,11-16H2,1-3H3,(H,29,30,31)
InChIKeyZDUMXWNHHKGJGY-UHFFFAOYSA-N
XLogP3.49
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 137397042) is 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc5c(n4)N(C)c4ccsc4C(=O)N5C)cc3)CC2)CC1.
What is the InChIKey of 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is ZDUMXWNHHKGJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2S/c1-32-13-15-35(16-14-32)21-8-11-36(12-9-21)26(37)19-4-6-20(7-5-19)30-28-29-18-23-25(31-28)33(2)22-10-17-39-24(22)27(38)34(23)3/h4-7,10,17-18,21H,8-9,11-16H2,1-3H3,(H,29,30,31).
What are the key properties of 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 546.70 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-13-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 137397042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).