3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one

C29H29N5O3 — CID 163290914

IUPAC3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cc(C)ccc4N4CCOC4=O)cc3n1)CN(C)CC2
InChIInChI=1S/C29H29N5O3/c1-18-4-7-26(34-10-11-37-29(34)35)23(12-18)20-5-6-21-16-30-28(31-24(21)13-20)32-25-14-22-17-33(2)9-8-19(22)15-27(25)36-3/h4-7,12-16H,8-11,17H2,1-3H3,(H,30,31,32)
InChIKeyPHGKMILNISUTON-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.30
Rot. Bonds5

About 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one

3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one (PubChem CID 163290914) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one
PubChem CID163290914
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cc(C)ccc4N4CCOC4=O)cc3n1)CN(C)CC2
InChIInChI=1S/C29H29N5O3/c1-18-4-7-26(34-10-11-37-29(34)35)23(12-18)20-5-6-21-16-30-28(31-24(21)13-20)32-25-14-22-17-33(2)9-8-19(22)15-27(25)36-3/h4-7,12-16H,8-11,17H2,1-3H3,(H,30,31,32)
InChIKeyPHGKMILNISUTON-UHFFFAOYSA-N
XLogP5.30
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one (CID 163290914) is 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one is COc1cc2c(cc1Nc1ncc3ccc(-c4cc(C)ccc4N4CCOC4=O)cc3n1)CN(C)CC2.
What is the InChIKey of 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one?
The InChIKey is PHGKMILNISUTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-18-4-7-26(34-10-11-37-29(34)35)23(12-18)20-5-6-21-16-30-28(31-24(21)13-20)32-25-14-22-17-33(2)9-8-19(22)15-27(25)36-3/h4-7,12-16H,8-11,17H2,1-3H3,(H,30,31,32).
What are the key properties of 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one?
3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one has a molecular weight of 495.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylphenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 163290914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).