N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide

C53H63N9O3 — CID 123735919

About N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide

N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide (PubChem CID 123735919) has the molecular formula C53H63N9O3 and a molecular weight of 874.15 g/mol. Its IUPAC name is N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide.

Molecular Properties

• Compound Name: N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide
• PubChem CID: 123735919
• Molecular Formula: C53H63N9O3
• Molecular Weight: 874.15 g/mol
• Exact Mass: 873.51
• IUPAC Name: N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4ccccc4)cc3)Oc3cc(-c4cnc(C5CCCN5CC(N)C(C)C)[nH]4)ccc3-2)[nH]1)C(=O)C(NCOC)C(C)C
• InChI: InChI=1S/C53H63N9O3/c1-7-23-61(52(63)50(34(4)5)57-32-64-6)31-49-55-28-43(58-49)38-20-22-45-40(25-38)26-47-41-21-19-39(44-29-56-51(59-44)46-14-11-24-60(46)30-42(54)33(2)3)27-48(41)65-53(62(45)47)37-17-15-36(16-18-37)35-12-9-8-10-13-35/h8-10,12-13,15-22,25-29,33-34,42,46,50,53,57H,7,11,14,23-24,30-32,54H2,1-6H3,(H,55,58)(H,56,59)
• InChIKey: ZOIARAOEOJSNJZ-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 142.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.15
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide?

The IUPAC name of N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide (CID 123735919) is N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide.

What is the SMILES notation for N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide?

The canonical SMILES for N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide is CCCN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(-c4ccccc4)cc3)Oc3cc(-c4cnc(C5CCCN5CC(N)C(C)C)[nH]4)ccc3-2)[nH]1)C(=O)C(NCOC)C(C)C.

What is the InChIKey of N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide?

The InChIKey is ZOIARAOEOJSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63N9O3/c1-7-23-61(52(63)50(34(4)5)57-32-64-6)31-49-55-28-43(58-49)38-20-22-45-40(25-38)26-47-41-21-19-39(44-29-56-51(59-44)46-14-11-24-60(46)30-42(54)33(2)3)27-48(41)65-53(62(45)47)37-17-15-36(16-18-37)35-12-9-8-10-13-35/h8-10,12-13,15-22,25-29,33-34,42,46,50,53,57H,7,11,14,23-24,30-32,54H2,1-6H3,(H,55,58)(H,56,59).

What are the key properties of N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide?

N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide has a molecular weight of 874.15 g/mol, XLogP of 9.77, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[2-[1-(2-amino-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]methyl]-2-(methoxymethylamino)-3-methyl-N-propylbutanamide is sourced from PubChem (CID 123735919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).