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

C20H22N4S — CID 9109166

IUPACN-[(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
SMILESc1ccc(CN2CC[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)/t15-/m1/s1
InChIKeyOIRYXTDFJDJJEV-OAHLLOKOSA-N
MW350.49 g/mol
LogP3.87
Rot. Bonds4

About 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

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 (PubChem CID 9109166) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID9109166
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC NameN-[(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
SMILESc1ccc(CN2CC[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)/t15-/m1/s1
InChIKeyOIRYXTDFJDJJEV-OAHLLOKOSA-N
XLogP3.87
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-(1-benzylpiperidin-4-yl)-2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134115903
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
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133357180
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
N-(1-benzylpiperidin-4-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 985393
N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 22182426
N-(1-benzylpiperidin-3-yl)-5-chloropyrimidin-4-amine
CID 105369461
N-(1-benzylpyrrolidin-3-yl)-3-methylpyridin-2-amine
CID 130165925
N-(1-benzylpiperidin-3-yl)-5-bromopyrimidin-4-amine
CID 66342377
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(CN2CC[C@@H](Nc3ncnc4sc5c(c34)CCC5)C2)cc1.
What is the InChIKey of 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?
The InChIKey is OIRYXTDFJDJJEV-OAHLLOKOSA-N. 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)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 350.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9109166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).