3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

C42H52FN9O3 — CID 154675583

About 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (PubChem CID 154675583) has the molecular formula C42H52FN9O3 and a molecular weight of 749.94 g/mol. Its IUPAC name is 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
• PubChem CID: 154675583
• Molecular Formula: C42H52FN9O3
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.42
• IUPAC Name: 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
• SMILES: Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CC4CCN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)[C@@H](N(C)C)C1
• InChI: InChI=1S/C42H52FN9O3/c1-28-5-4-6-36(43)34(28)25-49-26-35(39(27-49)47(2)3)30-7-9-31(10-8-30)51-21-19-48(20-22-51)24-29-15-17-50(18-16-29)32-11-12-37-33(23-32)42(55)52(46-45-37)38-13-14-40(53)44-41(38)54/h4-12,23,29,35,38-39H,13-22,24-27H2,1-3H3,(H,44,53,54)/t35-,38?,39+/m1/s1
• InChIKey: UPZWRABINFTINH-QCCIZYBZSA-N
• XLogP: 3.78
• TPSA: 110.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (CID 154675583) is 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CC4CCN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)CC4)CC3)cc2)[C@@H](N(C)C)C1.

What is the InChIKey of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

The InChIKey is UPZWRABINFTINH-QCCIZYBZSA-N. The full InChI is InChI=1S/C42H52FN9O3/c1-28-5-4-6-36(43)34(28)25-49-26-35(39(27-49)47(2)3)30-7-9-31(10-8-30)51-21-19-48(20-22-51)24-29-15-17-50(18-16-29)32-11-12-37-33(23-32)42(55)52(46-45-37)38-13-14-40(53)44-41(38)54/h4-12,23,29,35,38-39H,13-22,24-27H2,1-3H3,(H,44,53,54)/t35-,38?,39+/m1/s1.

What are the key properties of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?

3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione has a molecular weight of 749.94 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 154675583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).