(3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

About (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 134308173) has the molecular formula C28H31Cl2FN4O6 and a molecular weight of 609.48 g/mol. Its IUPAC name is (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name	(3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID	134308173
Molecular Formula	C28H31Cl2FN4O6
Molecular Weight	609.48 g/mol
Exact Mass	608.16
IUPAC Name	(3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILES	CC(=O)OC1CCN(CCC(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)O)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1
InChI	InChI=1S/C28H31Cl2FN4O6/c1-16(36)41-19-8-11-34(12-9-19)13-10-22(26(37)32-21-7-6-20(29)24(30)25(21)31)33-27(38)23-14-17-4-2-3-5-18(17)15-35(23)28(39)40/h2-7,19,22-23H,8-15H2,1H3,(H,32,37)(H,33,38)(H,39,40)/t22?,23-/m0/s1
InChIKey	RNNFDPGIEVIZDJ-WCSIJFPASA-N
XLogP	4.08
TPSA	128.28 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.48
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 134308173) is (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(=O)OC1CCN(CCC(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)O)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1.

What is the InChIKey of (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is RNNFDPGIEVIZDJ-WCSIJFPASA-N. The full InChI is InChI=1S/C28H31Cl2FN4O6/c1-16(36)41-19-8-11-34(12-9-19)13-10-22(26(37)32-21-7-6-20(29)24(30)25(21)31)33-27(38)23-14-17-4-2-3-5-18(17)15-35(23)28(39)40/h2-7,19,22-23H,8-15H2,1H3,(H,32,37)(H,33,38)(H,39,40)/t22?,23-/m0/s1.

What are the key properties of (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

(3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 609.48 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-(4-acetyloxypiperidin-1-yl)-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 134308173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).