[1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate

C30H29F3IN5O4 — CID 69154331

IUPAC[1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESNC1=Nc2cc(I)c3c(ccn3CCOCc3ccccc3)c2C(N)(OC(=O)C(F)(F)F)N1CCOCc1ccccc1
InChIInChI=1S/C30H29F3IN5O4/c31-29(32,33)27(40)43-30(36)25-22-11-12-38(13-15-41-18-20-7-3-1-4-8-20)26(22)23(34)17-24(25)37-28(35)39(30)14-16-42-19-21-9-5-2-6-10-21/h1-12,17H,13-16,18-19,36H2,(H2,35,37)
InChIKeyUDXGWJJKDGFQFR-UHFFFAOYSA-N
MW707.49 g/mol
LogP5.12
Rot. Bonds11

About [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate

[1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69154331) has the molecular formula C30H29F3IN5O4 and a molecular weight of 707.49 g/mol. Its IUPAC name is [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69154331
Molecular FormulaC30H29F3IN5O4
Molecular Weight707.49 g/mol
Exact Mass707.12
IUPAC Name[1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESNC1=Nc2cc(I)c3c(ccn3CCOCc3ccccc3)c2C(N)(OC(=O)C(F)(F)F)N1CCOCc1ccccc1
InChIInChI=1S/C30H29F3IN5O4/c31-29(32,33)27(40)43-30(36)25-22-11-12-38(13-15-41-18-20-7-3-1-4-8-20)26(22)23(34)17-24(25)37-28(35)39(30)14-16-42-19-21-9-5-2-6-10-21/h1-12,17H,13-16,18-19,36H2,(H2,35,37)
InChIKeyUDXGWJJKDGFQFR-UHFFFAOYSA-N
XLogP5.12
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylmethoxyethyl)pyrrole-2-carboxylic acid
CID 137425559
[4-[1-(2-phenylmethoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 129139579
5-fluoro-1-(2-phenylmethoxyethyl)indole
CID 174572169
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
2-phenylmethoxy-1-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]ethanone
CID 7288367
tert-butyl 2-[4,4-dimethyl-2,5-dioxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]acetate
CID 166604130
[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 87724263
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
[2-amino-1-methyl-5-oxo-4-phenyl-4-[3-(4-phenylmethoxyphenyl)phenyl]imidazolidin-2-yl] 2,2,2-trifluoroacetate
CID 68969897
3-(2-pyridin-2-ylethoxymethyl)benzoic acid
CID 29006188
[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate
CID 14215223

Frequently Asked Questions

What is the IUPAC name of [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69154331) is [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate is NC1=Nc2cc(I)c3c(ccn3CCOCc3ccccc3)c2C(N)(OC(=O)C(F)(F)F)N1CCOCc1ccccc1.
What is the InChIKey of [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is UDXGWJJKDGFQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3IN5O4/c31-29(32,33)27(40)43-30(36)25-22-11-12-38(13-15-41-18-20-7-3-1-4-8-20)26(22)23(34)17-24(25)37-28(35)39(30)14-16-42-19-21-9-5-2-6-10-21/h1-12,17H,13-16,18-19,36H2,(H2,35,37).
What are the key properties of [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate?
[1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 707.49 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69154331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).