13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C24H30N8O3S — CID 155287857

IUPAC13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C24H30N8O3S/c1-15-26-20-22(34)29(2)18-14-25-24(28-21(18)30(3)23(20)36-15)27-17-6-5-16(13-19(17)35-4)32-9-7-31(8-10-32)11-12-33/h5-6,13-14,33H,7-12H2,1-4H3,(H,25,27,28)
InChIKeyRVUYQJBOKORLRU-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.47
Rot. Bonds6

About 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 155287857) has the molecular formula C24H30N8O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 Name13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 CID155287857
Molecular FormulaC24H30N8O3S
Molecular Weight510.62 g/mol
Exact Mass510.22
IUPAC Name13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C24H30N8O3S/c1-15-26-20-22(34)29(2)18-14-25-24(28-21(18)30(3)23(20)36-15)27-17-6-5-16(13-19(17)35-4)32-9-7-31(8-10-32)11-12-33/h5-6,13-14,33H,7-12H2,1-4H3,(H,25,27,28)
InChIKeyRVUYQJBOKORLRU-UHFFFAOYSA-N
XLogP2.47
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 155287857) is 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.
What is the InChIKey of 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 RVUYQJBOKORLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3S/c1-15-26-20-22(34)29(2)18-14-25-24(28-21(18)30(3)23(20)36-15)27-17-6-5-16(13-19(17)35-4)32-9-7-31(8-10-32)11-12-33/h5-6,13-14,33H,7-12H2,1-4H3,(H,25,27,28).
What are the key properties of 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 510.62 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-2,5,9-trimethyl-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 155287857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).