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

C21H24N4O2S — CID 133357180

IUPACN-[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
SMILESCOc1cc(OC)cc(N2CCC(Nc3ncnc4sc5c(c34)CCC5)C2)c1
InChIInChI=1S/C21H24N4O2S/c1-26-15-8-14(9-16(10-15)27-2)25-7-6-13(11-25)24-20-19-17-4-3-5-18(17)28-21(19)23-12-22-20/h8-10,12-13H,3-7,11H2,1-2H3,(H,22,23,24)
InChIKeyWEMBFTMBEHAAJJ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.89
Rot. Bonds5

About 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

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 (PubChem CID 133357180) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID133357180
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[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
SMILESCOc1cc(OC)cc(N2CCC(Nc3ncnc4sc5c(c34)CCC5)C2)c1
InChIInChI=1S/C21H24N4O2S/c1-26-15-8-14(9-16(10-15)27-2)25-7-6-13(11-25)24-20-19-17-4-3-5-18(17)28-21(19)23-12-22-20/h8-10,12-13H,3-7,11H2,1-2H3,(H,22,23,24)
InChIKeyWEMBFTMBEHAAJJ-UHFFFAOYSA-N
XLogP3.89
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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
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
12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
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-[(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
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409429
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635683
12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 78898509
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019
N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44636201
(7R)-N-(1-ethylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 8566008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)cc(N2CCC(Nc3ncnc4sc5c(c34)CCC5)C2)c1.
What is the InChIKey of 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?
The InChIKey is WEMBFTMBEHAAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-26-15-8-14(9-16(10-15)27-2)25-7-6-13(11-25)24-20-19-17-4-3-5-18(17)28-21(19)23-12-22-20/h8-10,12-13H,3-7,11H2,1-2H3,(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 396.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133357180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).