N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide

C46H59FN10O4 — CID 154675603

About N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide

N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide (PubChem CID 154675603) has the molecular formula C46H59FN10O4 and a molecular weight of 835.04 g/mol. Its IUPAC name is N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
• PubChem CID: 154675603
• Molecular Formula: C46H59FN10O4
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.47
• IUPAC Name: N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
• SMILES: Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)C4CN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)C4)CC3)cc2)[C@@H](N(C)C)C1
• InChI: InChI=1S/C46H59FN10O4/c1-31-9-8-10-39(47)37(31)28-54-29-38(42(30-54)52(2)3)32-11-13-34(14-12-32)55-23-21-53(22-24-55)20-7-5-4-6-19-48-44(59)33-26-56(27-33)35-15-16-40-36(25-35)46(61)57(51-50-40)41-17-18-43(58)49-45(41)60/h8-16,25,33,38,41-42H,4-7,17-24,26-30H2,1-3H3,(H,48,59)(H,49,58,60)/t38-,41?,42+/m1/s1
• InChIKey: LREMZCODEAFRFP-KVLBNRRUSA-N
• XLogP: 3.68
• TPSA: 139.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

The IUPAC name of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide (CID 154675603) is N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide.

What is the SMILES notation for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

The canonical SMILES for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)C4CN(c5ccc6nnn(C7CCC(=O)NC7=O)c(=O)c6c5)C4)CC3)cc2)[C@@H](N(C)C)C1.

What is the InChIKey of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

The InChIKey is LREMZCODEAFRFP-KVLBNRRUSA-N. The full InChI is InChI=1S/C46H59FN10O4/c1-31-9-8-10-39(47)37(31)28-54-29-38(42(30-54)52(2)3)32-11-13-34(14-12-32)55-23-21-53(22-24-55)20-7-5-4-6-19-48-44(59)33-26-56(27-33)35-15-16-40-36(25-35)46(61)57(51-50-40)41-17-18-43(58)49-45(41)60/h8-16,25,33,38,41-42H,4-7,17-24,26-30H2,1-3H3,(H,48,59)(H,49,58,60)/t38-,41?,42+/m1/s1.

What are the key properties of N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide?

N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 3.68, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide is sourced from PubChem (CID 154675603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).