[(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate

C28H37N3O3S — CID 54537016

IUPAC[(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1CC(C)N1c2ccccc2Sc2ccc(C(=O)NCCC(C)C)cc21
InChIInChI=1S/C28H37N3O3S/c1-19(2)13-14-29-28(33)22-11-12-27-25(16-22)31(24-9-5-6-10-26(24)35-27)20(3)17-30-15-7-8-23(30)18-34-21(4)32/h5-6,9-12,16,19-20,23H,7-8,13-15,17-18H2,1-4H3,(H,29,33)/t20?,23-/m1/s1
InChIKeyZAMMQGQAIBDMLB-GWQXNCQPSA-N
MW495.69 g/mol
LogP5.48
Rot. Bonds9

About [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate

[(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 54537016) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate
PubChem CID54537016
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name[(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1CC(C)N1c2ccccc2Sc2ccc(C(=O)NCCC(C)C)cc21
InChIInChI=1S/C28H37N3O3S/c1-19(2)13-14-29-28(33)22-11-12-27-25(16-22)31(24-9-5-6-10-26(24)35-27)20(3)17-30-15-7-8-23(30)18-34-21(4)32/h5-6,9-12,16,19-20,23H,7-8,13-15,17-18H2,1-4H3,(H,29,33)/t20?,23-/m1/s1
InChIKeyZAMMQGQAIBDMLB-GWQXNCQPSA-N
XLogP5.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate (CID 54537016) is [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1CCCN1CC(C)N1c2ccccc2Sc2ccc(C(=O)NCCC(C)C)cc21.
What is the InChIKey of [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is ZAMMQGQAIBDMLB-GWQXNCQPSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-19(2)13-14-29-28(33)22-11-12-27-25(16-22)31(24-9-5-6-10-26(24)35-27)20(3)17-30-15-7-8-23(30)18-34-21(4)32/h5-6,9-12,16,19-20,23H,7-8,13-15,17-18H2,1-4H3,(H,29,33)/t20?,23-/m1/s1.
What are the key properties of [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate?
[(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 495.69 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[2-(3-methylbutylcarbamoyl)phenothiazin-10-yl]propyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 54537016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).