4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one

C18H24N5O2S+ — CID 2671971

IUPAC4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
SMILESO=C1CN(c2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)CCN1
InChIInChI=1S/C18H23N5O2S/c24-15-11-23(5-4-19-15)17-16-12-2-1-3-13(12)26-18(16)21-14(20-17)10-22-6-8-25-9-7-22/h1-11H2,(H,19,24)/p+1
InChIKeyVWFGOCXUCCNGOO-UHFFFAOYSA-O
MW374.49 g/mol
LogP-0.47
Rot. Bonds3

About 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one

4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one (PubChem CID 2671971) has the molecular formula C18H24N5O2S+ and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
PubChem CID2671971
Molecular FormulaC18H24N5O2S+
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
SMILESO=C1CN(c2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)CCN1
InChIInChI=1S/C18H23N5O2S/c24-15-11-23(5-4-19-15)17-16-12-2-1-3-13(12)26-18(16)21-14(20-17)10-22-6-8-25-9-7-22/h1-11H2,(H,19,24)/p+1
InChIKeyVWFGOCXUCCNGOO-UHFFFAOYSA-O
XLogP-0.47
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one with MolForge

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Related Compounds

4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2461174
(2R,6R)-2,6-dimethyl-4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 9211284
4-(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-2-one
CID 17403370
4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
CID 26452903
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 48930568
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
CID 9283057
12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2128515
(3S)-1-[(7R)-7-methyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 9283197

Frequently Asked Questions

What is the IUPAC name of 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
The IUPAC name of 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one (CID 2671971) is 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one.
What is the SMILES notation for 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
The canonical SMILES for 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one is O=C1CN(c2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCC4)CCN1.
What is the InChIKey of 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
The InChIKey is VWFGOCXUCCNGOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O2S/c24-15-11-23(5-4-19-15)17-16-12-2-1-3-13(12)26-18(16)21-14(20-17)10-22-6-8-25-9-7-22/h1-11H2,(H,19,24)/p+1.
What are the key properties of 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one?
4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one has a molecular weight of 374.49 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one is sourced from PubChem (CID 2671971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).