5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one

5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one (PubChem CID 158355746) has the molecular formula C99H94Br2N16O8 and a molecular weight of 1795.75 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name	5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
PubChem CID	158355746
Molecular Formula	C99H94Br2N16O8
Molecular Weight	1795.75 g/mol
Exact Mass	1792.58
IUPAC Name	5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
SMILES	C.C1=Cc2cncnc2C1.COc1ccc(CN2C(=O)c3c(C)cc(-n4ccc5cncnc54)cc3C2C)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C2C)cc1.COc1ccc(CN2Cc3cc(Br)cc(C)c3C2=O)cc1.Cc1cc(-n2ccc3cncnc32)cc2c1C(=O)NC2C.Cc1cc(-n2ccc3cncnc32)cc2c1C(=O)NC2C
InChI	InChI=1S/C24H22N4O2.C18H18BrNO2.C17H16BrNO2.2C16H14N4O.C7H6N2.CH4/c1-15-10-19(27-9-8-18-12-25-14-26-23(18)27)11-21-16(2)28(24(29)22(15)21)13-17-4-6-20(30-3)7-5-17;1-11-8-14(19)9-16-12(2)20(18(21)17(11)16)10-13-4-6-15(22-3)7-5-13;1-11-7-14(18)8-13-10-19(17(20)16(11)13)9-12-3-5-15(21-2)6-4-12;21-9-5-12(6-13-10(2)19-16(21)14(9)13)20-4-3-11-7-17-8-18-15(11)20;1-2-6-4-8-5-9-7(6)3-1;/h4-12,14,16H,13H2,1-3H3;4-9,12H,10H2,1-3H3;3-8H,9-10H2,1-2H3;23-8,10H,1-2H3,(H,19,21);1-2,4-5H,3H2;1H4
InChIKey	GSVWQWMHOMKEHE-UHFFFAOYSA-N
XLogP	19.61
TPSA	264.73 Å²
H-Bond Donors	2
H-Bond Acceptors	19
Rotatable Bonds	12
Heavy Atoms	125
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.75
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Analyze 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?

The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one (CID 158355746) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one.

What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?

The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one is C.C1=Cc2cncnc2C1.COc1ccc(CN2C(=O)c3c(C)cc(-n4ccc5cncnc54)cc3C2C)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C2C)cc1.COc1ccc(CN2Cc3cc(Br)cc(C)c3C2=O)cc1.Cc1cc(-n2ccc3cncnc32)cc2c1C(=O)NC2C.Cc1cc(-n2ccc3cncnc32)cc2c1C(=O)NC2C.

What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?

The InChIKey is GSVWQWMHOMKEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.C18H18BrNO2.C17H16BrNO2.2C16H14N4O.C7H6N2.CH4/c1-15-10-19(27-9-8-18-12-25-14-26-23(18)27)11-21-16(2)28(24(29)22(15)21)13-17-4-6-20(30-3)7-5-17;1-11-8-14(19)9-16-12(2)20(18(21)17(11)16)10-13-4-6-15(22-3)7-5-13;1-11-7-14(18)8-13-10-19(17(20)16(11)13)9-12-3-5-15(21-2)6-4-12;2*1-9-5-12(6-13-10(2)19-16(21)14(9)13)20-4-3-11-7-17-8-18-15(11)20;1-2-6-4-8-5-9-7(6)3-1;/h4-12,14,16H,13H2,1-3H3;4-9,12H,10H2,1-3H3;3-8H,9-10H2,1-2H3;2*3-8,10H,1-2H3,(H,19,21);1-2,4-5H,3H2;1H4.

What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?

Where does this data come from?

All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;bis(3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one);methane;2-[(4-methoxyphenyl)methyl]-3,7-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one is sourced from PubChem (CID 158355746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).