[1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate

C38H48Cl2FN5O6 — CID 134307953

About [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate

[1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate (PubChem CID 134307953) has the molecular formula C38H48Cl2FN5O6 and a molecular weight of 760.74 g/mol. Its IUPAC name is [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate.

Molecular Properties

• Compound Name: [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate
• PubChem CID: 134307953
• Molecular Formula: C38H48Cl2FN5O6
• Molecular Weight: 760.74 g/mol
• Exact Mass: 759.30
• IUPAC Name: [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate
• SMILES: CC(=O)OC1CCN(CCC(NC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)N2CCCCC2(C)C)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1
• InChI: InChI=1S/C38H48Cl2FN5O6/c1-24(47)52-27-14-19-44(20-15-27)21-16-30(36(50)42-29-11-10-28(39)34(40)35(29)41)43-37(51)31-22-25-8-4-5-9-26(25)23-45(31)32(48)12-13-33(49)46-18-7-6-17-38(46,2)3/h4-5,8-11,27,30-31H,6-7,12-23H2,1-3H3,(H,42,50)(H,43,51)
• InChIKey: BCSNQOUAKHWWAL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate?

The IUPAC name of [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate (CID 134307953) is [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate.

What is the SMILES notation for [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate?

The canonical SMILES for [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(CCC(NC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)N2CCCCC2(C)C)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1.

What is the InChIKey of [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate?

The InChIKey is BCSNQOUAKHWWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48Cl2FN5O6/c1-24(47)52-27-14-19-44(20-15-27)21-16-30(36(50)42-29-11-10-28(39)34(40)35(29)41)43-37(51)31-22-25-8-4-5-9-26(25)23-45(31)32(48)12-13-33(49)46-18-7-6-17-38(46,2)3/h4-5,8-11,27,30-31H,6-7,12-23H2,1-3H3,(H,42,50)(H,43,51).

What are the key properties of [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate?

[1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate has a molecular weight of 760.74 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(3,4-dichloro-2-fluoroanilino)-3-[[2-[4-(2,2-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutyl]piperidin-4-yl] acetate is sourced from PubChem (CID 134307953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).