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

C23H33N4O2S+ — CID 9111329

IUPACmethyl 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
SMILESCOC(=O)C1CCN(c2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C23H32N4O2S/c1-15-6-10-26(11-7-15)14-19-24-21(27-12-8-16(9-13-27)23(28)29-2)20-17-4-3-5-18(17)30-22(20)25-19/h15-16H,3-14H2,1-2H3/p+1
InChIKeyHINVQNQMWDMEGH-UHFFFAOYSA-O
MW429.61 g/mol
LogP2.38
Rot. Bonds4

About 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

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 (PubChem CID 9111329) has the molecular formula C23H33N4O2S+ and a molecular weight of 429.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID9111329
Molecular FormulaC23H33N4O2S+
Molecular Weight429.61 g/mol
Exact Mass429.23
IUPAC Namemethyl 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
SMILESCOC(=O)C1CCN(c2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C23H32N4O2S/c1-15-6-10-26(11-7-15)14-19-24-21(27-12-8-16(9-13-27)23(28)29-2)20-17-4-3-5-18(17)30-22(20)25-19/h15-16H,3-14H2,1-2H3/p+1
InChIKeyHINVQNQMWDMEGH-UHFFFAOYSA-O
XLogP2.38
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
CID 70846414
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504
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
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
(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-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 9282408
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
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
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
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 82066538
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 56727379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CCN(c2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 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?
The InChIKey is HINVQNQMWDMEGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N4O2S/c1-15-6-10-26(11-7-15)14-19-24-21(27-12-8-16(9-13-27)23(28)29-2)20-17-4-3-5-18(17)30-22(20)25-19/h15-16H,3-14H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 429.61 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9111329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).