4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine

C25H31N5O2S — CID 4794885

IUPAC4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
SMILESCOc1cccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)c1
InChIInChI=1S/C25H31N5O2S/c1-31-19-5-2-4-18(16-19)29-8-10-30(11-9-29)24-23-20-6-3-7-21(20)33-25(23)27-22(26-24)17-28-12-14-32-15-13-28/h2,4-5,16H,3,6-15,17H2,1H3
InChIKeyNXOUIMDAUJEKHV-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.35
Rot. Bonds5

About 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine

4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine (PubChem CID 4794885) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
PubChem CID4794885
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
SMILESCOc1cccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)c1
InChIInChI=1S/C25H31N5O2S/c1-31-19-5-2-4-18(16-19)29-8-10-30(11-9-29)24-23-20-6-3-7-21(20)33-25(23)27-22(26-24)17-28-12-14-32-15-13-28/h2,4-5,16H,3,6-15,17H2,1H3
InChIKeyNXOUIMDAUJEKHV-UHFFFAOYSA-N
XLogP3.35
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
The IUPAC name of 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine (CID 4794885) is 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine.
What is the SMILES notation for 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
The canonical SMILES for 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine is COc1cccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)c1.
What is the InChIKey of 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
The InChIKey is NXOUIMDAUJEKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-31-19-5-2-4-18(16-19)29-8-10-30(11-9-29)24-23-20-6-3-7-21(20)33-25(23)27-22(26-24)17-28-12-14-32-15-13-28/h2,4-5,16H,3,6-15,17H2,1H3.
What are the key properties of 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine?
4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine has a molecular weight of 465.62 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine is sourced from PubChem (CID 4794885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).