2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C₄₇H₅₁Cl₂N₇O₃ — CID 123321421

About 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 123321421) has the molecular formula C₄₇H₅₁Cl₂N₇O₃ and a molecular weight of 832.88 g/mol. Its IUPAC name is 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 123321421
• Molecular Formula: C₄₇H₅₁Cl₂N₇O₃
• Molecular Weight: 832.88 g/mol
• Exact Mass: 831.34
• IUPAC Name: 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CCc1cc(-c2ccc3c(c2)OCn2c-3cc3cc(-c4cnc(C5CCCC(C)C(C(=O)c6nc(Cl)ccc6Cl)C5)[nH]4)ccc32)[nH]c1C1CCCN1C(=O)C(N)C(C)C
• InChI: InChI=1S/C47H51Cl2N7O3/c1-5-27-20-35(52-43(27)38-10-7-17-55(38)47(58)42(50)25(2)3)29-11-13-32-39-21-31-18-28(12-15-37(31)56(39)24-59-40(32)22-29)36-23-51-46(53-36)30-9-6-8-26(4)33(19-30)45(57)44-34(48)14-16-41(49)54-44/h11-16,18,20-23,25-26,30,33,38,42,52H,5-10,17,19,24,50H2,1-4H3,(H,51,53)
• InChIKey: YRBSFNSACSOGBT-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.88
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 123321421) is 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CCc1cc(-c2ccc3c(c2)OCn2c-3cc3cc(-c4cnc(C5CCCC(C)C(C(=O)c6nc(Cl)ccc6Cl)C5)[nH]4)ccc32)[nH]c1C1CCCN1C(=O)C(N)C(C)C.

What is the InChIKey of 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is YRBSFNSACSOGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51Cl2N7O3/c1-5-27-20-35(52-43(27)38-10-7-17-55(38)47(58)42(50)25(2)3)29-11-13-32-39-21-31-18-28(12-15-37(31)56(39)24-59-40(32)22-29)36-23-51-46(53-36)30-9-6-8-26(4)33(19-30)45(57)44-34(48)14-16-41(49)54-44/h11-16,18,20-23,25-26,30,33,38,42,52H,5-10,17,19,24,50H2,1-4H3,(H,51,53).

What are the key properties of 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 832.88 g/mol, XLogP of 10.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[5-[10-[2-[3-(3,6-dichloropyridine-2-carbonyl)-4-methylcycloheptyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3-ethyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123321421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123321421 — identifiers, structure, computed properties (public domain)

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