6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one

C43H46N10O4 — CID 123185672

About 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one

6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one (PubChem CID 123185672) has the molecular formula C43H46N10O4 and a molecular weight of 766.91 g/mol. Its IUPAC name is 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one
• PubChem CID: 123185672
• Molecular Formula: C43H46N10O4
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.37
• IUPAC Name: 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one
• SMILES: COC1NC(c2cccnc2)C(=O)N2C(c3ncc(-c4ccc5c(c4)cc4n5COc5cc(-c6cnc(C7CCCN7C(=O)C(N)C(C)C)[nH]6)ccc5-4)[nH]3)CCC12
• InChI: InChI=1S/C43H46N10O4/c1-23(2)37(44)42(54)51-15-5-7-32(51)39-46-21-30(48-39)25-8-10-28-35-17-27-16-24(9-11-31(27)52(35)22-57-36(28)18-25)29-20-47-40(49-29)33-12-13-34-41(56-3)50-38(43(55)53(33)34)26-6-4-14-45-19-26/h4,6,8-11,14,16-21,23,32-34,37-38,41,50H,5,7,12-13,15,22,44H2,1-3H3,(H,46,48)(H,47,49)
• InChIKey: CWOZYVTURGMVDX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 172.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?

The IUPAC name of 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one (CID 123185672) is 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one.

What is the SMILES notation for 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?

The canonical SMILES for 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one is COC1NC(c2cccnc2)C(=O)N2C(c3ncc(-c4ccc5c(c4)cc4n5COc5cc(-c6cnc(C7CCCN7C(=O)C(N)C(C)C)[nH]6)ccc5-4)[nH]3)CCC12.

What is the InChIKey of 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?

The InChIKey is CWOZYVTURGMVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N10O4/c1-23(2)37(44)42(54)51-15-5-7-32(51)39-46-21-30(48-39)25-8-10-28-35-17-27-16-24(9-11-31(27)52(35)22-57-36(28)18-25)29-20-47-40(49-29)33-12-13-34-41(56-3)50-38(43(55)53(33)34)26-6-4-14-45-19-26/h4,6,8-11,14,16-21,23,32-34,37-38,41,50H,5,7,12-13,15,22,44H2,1-3H3,(H,46,48)(H,47,49).

What are the key properties of 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?

6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 766.91 g/mol, XLogP of 5.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-1-methoxy-3-pyridin-3-yl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 123185672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).