(3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H30BrClN4O6 — CID 167430408

About (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167430408) has the molecular formula C29H30BrClN4O6 and a molecular weight of 645.94 g/mol. Its IUPAC name is (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167430408
• Molecular Formula: C29H30BrClN4O6
• Molecular Weight: 645.94 g/mol
• Exact Mass: 644.10
• IUPAC Name: (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1ccc(Br)cc1Cl
• InChI: InChI=1S/C29H30BrClN4O6/c30-19-5-8-24(21(31)13-19)41-15-25(36)35-14-18-4-2-1-3-16(18)12-23(35)28(39)34-22(11-17-9-10-32-27(17)38)26(37)29(40)33-20-6-7-20/h1-5,8,13,17,20,22-23H,6-7,9-12,14-15H2,(H,32,38)(H,33,40)(H,34,39)/t17-,22-,23-/m0/s1
• InChIKey: JSFHOLSNUDSRIK-RTFZILSDSA-N
• XLogP: 2.29
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.94
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167430408) is (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1ccc(Br)cc1Cl.

What is the InChIKey of (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is JSFHOLSNUDSRIK-RTFZILSDSA-N. The full InChI is InChI=1S/C29H30BrClN4O6/c30-19-5-8-24(21(31)13-19)41-15-25(36)35-14-18-4-2-1-3-16(18)12-23(35)28(39)34-22(11-17-9-10-32-27(17)38)26(37)29(40)33-20-6-7-20/h1-5,8,13,17,20,22-23H,6-7,9-12,14-15H2,(H,32,38)(H,33,40)(H,34,39)/t17-,22-,23-/m0/s1.

What are the key properties of (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 645.94 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-(4-bromo-2-chlorophenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167430408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).