2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

C23H25BrN2O5 — CID 66933619

IUPAC2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(N)cc3Br)oc2c1[C@@H]1CCN(C)[C@H]1CO
InChIInChI=1S/C23H25BrN2O5/c1-26-7-6-14(16(26)11-27)21-19(29-2)10-20(30-3)22-17(28)9-18(31-23(21)22)13-5-4-12(25)8-15(13)24/h4-5,8-10,14,16,27H,6-7,11,25H2,1-3H3/t14-,16+/m1/s1
InChIKeyPTVQVCIVVBVMRD-ZBFHGGJFSA-N
MW489.37 g/mol
LogP3.60
Rot. Bonds5

About 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (PubChem CID 66933619) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
PubChem CID66933619
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Name2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(N)cc3Br)oc2c1[C@@H]1CCN(C)[C@H]1CO
InChIInChI=1S/C23H25BrN2O5/c1-26-7-6-14(16(26)11-27)21-19(29-2)10-20(30-3)22-17(28)9-18(31-23(21)22)13-5-4-12(25)8-15(13)24/h4-5,8-10,14,16,27H,6-7,11,25H2,1-3H3/t14-,16+/m1/s1
InChIKeyPTVQVCIVVBVMRD-ZBFHGGJFSA-N
XLogP3.60
TPSA98.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67397765
2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516829
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid
CID 68513478
2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67407987
2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 68513475
2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516793
2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933947
8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one
CID 10411673
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10479267
2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 53374032
4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide
CID 91007142

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (CID 66933619) is 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccc(N)cc3Br)oc2c1[C@@H]1CCN(C)[C@H]1CO.
What is the InChIKey of 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The InChIKey is PTVQVCIVVBVMRD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-26-7-6-14(16(26)11-27)21-19(29-2)10-20(30-3)22-17(28)9-18(31-23(21)22)13-5-4-12(25)8-15(13)24/h4-5,8-10,14,16,27H,6-7,11,25H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one has a molecular weight of 489.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 66933619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).