3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione

C24H33N6O2S+ — CID 2531723

IUPAC3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CC[NH+](Cc2nc(NN3C(=O)NC4(CCCCC4)C3=O)c3c4c(sc3n2)CCC4)CC1
InChIInChI=1S/C24H32N6O2S/c1-15-8-12-29(13-9-15)14-18-25-20(19-16-6-5-7-17(16)33-21(19)26-18)28-30-22(31)24(27-23(30)32)10-3-2-4-11-24/h15H,2-14H2,1H3,(H,27,32)(H,25,26,28)/p+1
InChIKeyRMYNMAKWITWSDU-UHFFFAOYSA-O
MW469.64 g/mol
LogP2.58
Rot. Bonds4

About 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2531723) has the molecular formula C24H33N6O2S+ and a molecular weight of 469.64 g/mol. Its IUPAC name is 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2531723
Molecular FormulaC24H33N6O2S+
Molecular Weight469.64 g/mol
Exact Mass469.24
IUPAC Name3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CC[NH+](Cc2nc(NN3C(=O)NC4(CCCCC4)C3=O)c3c4c(sc3n2)CCC4)CC1
InChIInChI=1S/C24H32N6O2S/c1-15-8-12-29(13-9-15)14-18-25-20(19-16-6-5-7-17(16)33-21(19)26-18)28-30-22(31)24(27-23(30)32)10-3-2-4-11-24/h15H,2-14H2,1H3,(H,27,32)(H,25,26,28)/p+1
InChIKeyRMYNMAKWITWSDU-UHFFFAOYSA-O
XLogP2.58
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

1-[3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]propyl]pyrrolidin-2-one
CID 9279618
methyl 1-[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidine-4-carboxylate
CID 9111329
N-(1-benzylpiperidin-1-ium-4-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2101157
N-ethyl-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9280895
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
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
N-cyclopropyl-2-[[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 9025543
2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8602587
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
(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
1-[3-[[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]amino]phenyl]ethanone
CID 9281487
methyl 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]amino]butanoate
CID 9195746

Frequently Asked Questions

What is the IUPAC name of 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2531723) is 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CC[NH+](Cc2nc(NN3C(=O)NC4(CCCCC4)C3=O)c3c4c(sc3n2)CCC4)CC1.
What is the InChIKey of 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is RMYNMAKWITWSDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N6O2S/c1-15-8-12-29(13-9-15)14-18-25-20(19-16-6-5-7-17(16)33-21(19)26-18)28-30-22(31)24(27-23(30)32)10-3-2-4-11-24/h15H,2-14H2,1H3,(H,27,32)(H,25,26,28)/p+1.
What are the key properties of 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 469.64 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2531723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).