N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C20H23N4S+ — CID 9109165

IUPACN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1ccc(C[NH+]2CC[C@@H](Nc3ncnc4sc5c(c34)CCC5)C2)cc1
InChIInChI=1S/C20H22N4S/c1-2-5-14(6-3-1)11-24-10-9-15(12-24)23-19-18-16-7-4-8-17(16)25-20(18)22-13-21-19/h1-3,5-6,13,15H,4,7-12H2,(H,21,22,23)/p+1/t15-/m1/s1
InChIKeyOIRYXTDFJDJJEV-OAHLLOKOSA-O
MW351.50 g/mol
LogP2.45
Rot. Bonds4

About N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 9109165) has the molecular formula C20H23N4S+ and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID9109165
Molecular FormulaC20H23N4S+
Molecular Weight351.50 g/mol
Exact Mass351.16
IUPAC NameN-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESc1ccc(C[NH+]2CC[C@@H](Nc3ncnc4sc5c(c34)CCC5)C2)cc1
InChIInChI=1S/C20H22N4S/c1-2-5-14(6-3-1)11-24-10-9-15(12-24)23-19-18-16-7-4-8-17(16)25-20(18)22-13-21-19/h1-3,5-6,13,15H,4,7-12H2,(H,21,22,23)/p+1/t15-/m1/s1
InChIKeyOIRYXTDFJDJJEV-OAHLLOKOSA-O
XLogP2.45
TPSA42.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

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-[(3R)-1-benzylpyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9109166
N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133474230
12-(4-benzylpiperazin-4-ium-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 5193684
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 123609082
N-[(3S)-1,1-dioxothiolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 41142352
3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 7194425
[3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol
CID 123962061
4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 160886456
N-[(2-phenyloxolan-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133353313
(5R)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)azepan-2-one
CID 125420235

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 9109165) is N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is c1ccc(C[NH+]2CC[C@@H](Nc3ncnc4sc5c(c34)CCC5)C2)cc1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is OIRYXTDFJDJJEV-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H22N4S/c1-2-5-14(6-3-1)11-24-10-9-15(12-24)23-19-18-16-7-4-8-17(16)25-20(18)22-13-21-19/h1-3,5-6,13,15H,4,7-12H2,(H,21,22,23)/p+1/t15-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 351.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 9109165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).