5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C₆₁H₇₉ClN₆O₆ — CID 158827439

About 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 158827439) has the molecular formula C₆₁H₇₉ClN₆O₆ and a molecular weight of 1027.79 g/mol. Its IUPAC name is 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 158827439
• Molecular Formula: C₆₁H₇₉ClN₆O₆
• Molecular Weight: 1027.79 g/mol
• Exact Mass: 1026.57
• IUPAC Name: 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: C.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2
• InChI: InChI=1S/C15H21NO.C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.CH4/c1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;/h7-9,11H,4-6,10H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;1H4
• InChIKey: IWPXRTKXAUMTNF-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 123.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.79
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 158827439) is 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is C.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.

What is the InChIKey of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is IWPXRTKXAUMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C12H15NO2.C12H15NO.C11H12ClNO.C10H12N2O.CH4/c1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;/h7-9,11H,4-6,10H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-5,7H,6H2,1-2H3;3-5,7H,6H2,1-2H3;1H4.

What are the key properties of 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 1027.79 g/mol, XLogP of 12.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;methane;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;6-methyl-2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 158827439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158827439 — identifiers, structure, computed properties (public domain)

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