1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C80H86Br3N9O8 — CID 160505123

About 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 160505123) has the molecular formula C80H86Br3N9O8 and a molecular weight of 1541.33 g/mol. Its IUPAC name is 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• PubChem CID: 160505123
• Molecular Formula: C80H86Br3N9O8
• Molecular Weight: 1541.33 g/mol
• Exact Mass: 1537.41
• IUPAC Name: 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3Cc4ccccc4CC3C)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCN4CCCCC4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(Cc3ccccc3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C30H32BrN3O3.C26H31BrN4O3.C24H23BrN2O2/c1-5-27(36)32-14-21(15-32)12-25(35)17-34-20(4)28(26-13-24(31)10-18(2)29(26)34)30(37)33-16-23-9-7-6-8-22(23)11-19(33)3;1-2-25(33)31-13-18(14-31)11-21(32)16-30-17-23(22-12-19(27)6-7-24(22)30)26(34)29-10-9-28-8-4-3-5-20(28)15-29;1-2-24(29)27-13-18(14-27)11-21(28)16-26-15-19(10-17-6-4-3-5-7-17)22-12-20(25)8-9-23(22)26/h5-10,13,19,21H,1,11-12,14-17H2,2-4H3;2,6-7,12,17-18,20H,1,3-5,8-11,13-16H2;2-9,12,15,18H,1,10-11,13-14,16H2
• InChIKey: QSHJKOKVWPLIAH-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 170.79 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.33
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The IUPAC name of 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 160505123) is 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

What is the SMILES notation for 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The canonical SMILES for 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3Cc4ccccc4CC3C)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCN4CCCCC4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(Cc3ccccc3)c3cc(Br)ccc32)C1.

What is the InChIKey of 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The InChIKey is QSHJKOKVWPLIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3.C26H31BrN4O3.C24H23BrN2O2/c1-5-27(36)32-14-21(15-32)12-25(35)17-34-20(4)28(26-13-24(31)10-18(2)29(26)34)30(37)33-16-23-9-7-6-8-22(23)11-19(33)3;1-2-25(33)31-13-18(14-31)11-21(32)16-30-17-23(22-12-19(27)6-7-24(22)30)26(34)29-10-9-28-8-4-3-5-20(28)15-29;1-2-24(29)27-13-18(14-27)11-21(28)16-26-15-19(10-17-6-4-3-5-7-17)22-12-20(25)8-9-23(22)26/h5-10,13,19,21H,1,11-12,14-17H2,2-4H3;2,6-7,12,17-18,20H,1,3-5,8-11,13-16H2;2-9,12,15,18H,1,10-11,13-14,16H2.

What are the key properties of 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 1541.33 g/mol, XLogP of 13.13, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 160505123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).