2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

C24H28Cl2N2O5 — CID 24886620

IUPAC2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCC(C)Nc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)[C@@H]4CO)c3o2)c(Cl)c1.Cl
InChIInChI=1S/C24H27ClN2O5.ClH/c1-12(2)26-13-4-5-14(16(25)8-13)21-10-20(31)23-19(30)9-18(29)22(24(23)32-21)15-6-7-27(3)17(15)11-28;/h4-5,8-10,12,15,17,26,28-30H,6-7,11H2,1-3H3;1H/t15-,17+;/m0./s1
InChIKeyDRJPYHYXYMEAIQ-KPVRICSOSA-N
MW495.40 g/mol
LogP4.55
Rot. Bonds5

About 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (PubChem CID 24886620) has the molecular formula C24H28Cl2N2O5 and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
PubChem CID24886620
Molecular FormulaC24H28Cl2N2O5
Molecular Weight495.40 g/mol
Exact Mass494.14
IUPAC Name2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCC(C)Nc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)[C@@H]4CO)c3o2)c(Cl)c1.Cl
InChIInChI=1S/C24H27ClN2O5.ClH/c1-12(2)26-13-4-5-14(16(25)8-13)21-10-20(31)23-19(30)9-18(29)22(24(23)32-21)15-6-7-27(3)17(15)11-28;/h4-5,8-10,12,15,17,26,28-30H,6-7,11H2,1-3H3;1H/t15-,17+;/m0./s1
InChIKeyDRJPYHYXYMEAIQ-KPVRICSOSA-N
XLogP4.55
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The IUPAC name of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (CID 24886620) is 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.
What is the SMILES notation for 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The canonical SMILES for 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is CC(C)Nc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)[C@@H]4CO)c3o2)c(Cl)c1.Cl.
What is the InChIKey of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The InChIKey is DRJPYHYXYMEAIQ-KPVRICSOSA-N. The full InChI is InChI=1S/C24H27ClN2O5.ClH/c1-12(2)26-13-4-5-14(16(25)8-13)21-10-20(31)23-19(30)9-18(29)22(24(23)32-21)15-6-7-27(3)17(15)11-28;/h4-5,8-10,12,15,17,26,28-30H,6-7,11H2,1-3H3;1H/t15-,17+;/m0./s1.
What are the key properties of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride has a molecular weight of 495.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is sourced from PubChem (CID 24886620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).