(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C27H24N4O5 — CID 170646842

IUPAC(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCn1c(N2CCc3cc(C(=O)O)ccc3[C@H]2c2ccccc2)nc(-c2nc3c(o2)CCC3)c(O)c1=O
InChIInChI=1S/C27H24N4O5/c1-30-25(33)23(32)21(24-28-19-8-5-9-20(19)36-24)29-27(30)31-13-12-16-14-17(26(34)35)10-11-18(16)22(31)15-6-3-2-4-7-15/h2-4,6-7,10-11,14,22,32H,5,8-9,12-13H2,1H3,(H,34,35)/t22-/m1/s1
InChIKeyQUOACCUHFRAAFF-JOCHJYFZSA-N
MW484.51 g/mol
LogP3.48
Rot. Bonds4

About (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 170646842) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID170646842
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCn1c(N2CCc3cc(C(=O)O)ccc3[C@H]2c2ccccc2)nc(-c2nc3c(o2)CCC3)c(O)c1=O
InChIInChI=1S/C27H24N4O5/c1-30-25(33)23(32)21(24-28-19-8-5-9-20(19)36-24)29-27(30)31-13-12-16-14-17(26(34)35)10-11-18(16)22(31)15-6-3-2-4-7-15/h2-4,6-7,10-11,14,22,32H,5,8-9,12-13H2,1H3,(H,34,35)/t22-/m1/s1
InChIKeyQUOACCUHFRAAFF-JOCHJYFZSA-N
XLogP3.48
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 170646842) is (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is Cn1c(N2CCc3cc(C(=O)O)ccc3[C@H]2c2ccccc2)nc(-c2nc3c(o2)CCC3)c(O)c1=O.
What is the InChIKey of (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is QUOACCUHFRAAFF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-30-25(33)23(32)21(24-28-19-8-5-9-20(19)36-24)29-27(30)31-13-12-16-14-17(26(34)35)10-11-18(16)22(31)15-6-3-2-4-7-15/h2-4,6-7,10-11,14,22,32H,5,8-9,12-13H2,1H3,(H,34,35)/t22-/m1/s1.
What are the key properties of (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
(1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 170646842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).