N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C23H28N5OS+ — CID 9409316

IUPACN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCOc1ccc(/C(C)=N\Nc2ncnc3sc4c(c23)CCC4)cc1C[NH+]1CCCC1
InChIInChI=1S/C23H27N5OS/c1-15(16-8-9-19(29-2)17(12-16)13-28-10-3-4-11-28)26-27-22-21-18-6-5-7-20(18)30-23(21)25-14-24-22/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,24,25,27)/p+1/b26-15-
InChIKeyIBYYUENNYIYVGN-YSMPRRRNSA-O
MW422.58 g/mol
LogP3.20
Rot. Bonds6

About N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 9409316) has the molecular formula C23H28N5OS+ and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID9409316
Molecular FormulaC23H28N5OS+
Molecular Weight422.58 g/mol
Exact Mass422.20
IUPAC NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCOc1ccc(/C(C)=N\Nc2ncnc3sc4c(c23)CCC4)cc1C[NH+]1CCCC1
InChIInChI=1S/C23H27N5OS/c1-15(16-8-9-19(29-2)17(12-16)13-28-10-3-4-11-28)26-27-22-21-18-6-5-7-20(18)30-23(21)25-14-24-22/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,24,25,27)/p+1/b26-15-
InChIKeyIBYYUENNYIYVGN-YSMPRRRNSA-O
XLogP3.20
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-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-[(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
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]phenyl]methyl]azanium
CID 135571785
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409386
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409370
N-[(Z)-1-(furan-2-yl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409427
N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]pyridin-2-amine
CID 9121744
4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076321
N-[1-(4-nitrophenyl)ethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3091800
4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076317
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9025187
3,4-dimethoxy-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]benzamide
CID 9232532
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-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-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 9409316) is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-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-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-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-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is COc1ccc(/C(C)=N\Nc2ncnc3sc4c(c23)CCC4)cc1C[NH+]1CCCC1.
What is the InChIKey of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is IBYYUENNYIYVGN-YSMPRRRNSA-O. The full InChI is InChI=1S/C23H27N5OS/c1-15(16-8-9-19(29-2)17(12-16)13-28-10-3-4-11-28)26-27-22-21-18-6-5-7-20(18)30-23(21)25-14-24-22/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,24,25,27)/p+1/b26-15-.
What are the key properties of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-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 422.58 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-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 9409316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).