2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C31H41N9O3S — CID 164834447

IUPAC2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21
InChIInChI=1S/C31H41N9O3S/c1-6-39-24-19-32-31(35-27(24)40(7-2)30-26(29(39)42)33-20(3)44-30)34-23-9-8-21(18-25(23)43-5)28(41)38-12-10-22(11-13-38)37-16-14-36(4)15-17-37/h8-9,18-19,22H,6-7,10-17H2,1-5H3,(H,32,34,35)
InChIKeyUUUMGNREIJRXTO-UHFFFAOYSA-N
MW619.80 g/mol
LogP3.98
Rot. Bonds7

About 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 164834447) has the molecular formula C31H41N9O3S and a molecular weight of 619.80 g/mol. Its IUPAC name is 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID164834447
Molecular FormulaC31H41N9O3S
Molecular Weight619.80 g/mol
Exact Mass619.31
IUPAC Name2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21
InChIInChI=1S/C31H41N9O3S/c1-6-39-24-19-32-31(35-27(24)40(7-2)30-26(29(39)42)33-20(3)44-30)34-23-9-8-21(18-25(23)43-5)28(41)38-12-10-22(11-13-38)37-16-14-36(4)15-17-37/h8-9,18-19,22H,6-7,10-17H2,1-5H3,(H,32,34,35)
InChIKeyUUUMGNREIJRXTO-UHFFFAOYSA-N
XLogP3.98
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 164834447) is 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.
What is the InChIKey of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is UUUMGNREIJRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O3S/c1-6-39-24-19-32-31(35-27(24)40(7-2)30-26(29(39)42)33-20(3)44-30)34-23-9-8-21(18-25(23)43-5)28(41)38-12-10-22(11-13-38)37-16-14-36(4)15-17-37/h8-9,18-19,22H,6-7,10-17H2,1-5H3,(H,32,34,35).
What are the key properties of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 619.80 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 164834447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).