2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one

C29H31N5O3 — CID 129077626

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCc1cnc(NC2CCOCC2)nc1-c1ccc2c(c1)C(=O)N(CC(=O)N1CCc3ccccc3C1)C2
InChIInChI=1S/C29H31N5O3/c1-19-15-30-29(31-24-9-12-37-13-10-24)32-27(19)21-6-7-23-17-34(28(36)25(23)14-21)18-26(35)33-11-8-20-4-2-3-5-22(20)16-33/h2-7,14-15,24H,8-13,16-18H2,1H3,(H,30,31,32)
InChIKeyXOSJAPLZZCEWDF-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.58
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 129077626) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID129077626
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCc1cnc(NC2CCOCC2)nc1-c1ccc2c(c1)C(=O)N(CC(=O)N1CCc3ccccc3C1)C2
InChIInChI=1S/C29H31N5O3/c1-19-15-30-29(31-24-9-12-37-13-10-24)32-27(19)21-6-7-23-17-34(28(36)25(23)14-21)18-26(35)33-11-8-20-4-2-3-5-22(20)16-33/h2-7,14-15,24H,8-13,16-18H2,1H3,(H,30,31,32)
InChIKeyXOSJAPLZZCEWDF-UHFFFAOYSA-N
XLogP3.58
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 129077626) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is Cc1cnc(NC2CCOCC2)nc1-c1ccc2c(c1)C(=O)N(CC(=O)N1CCc3ccccc3C1)C2.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is XOSJAPLZZCEWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-19-15-30-29(31-24-9-12-37-13-10-24)32-27(19)21-6-7-23-17-34(28(36)25(23)14-21)18-26(35)33-11-8-20-4-2-3-5-22(20)16-33/h2-7,14-15,24H,8-13,16-18H2,1H3,(H,30,31,32).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 497.60 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 129077626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).