2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C26H25N5O4 — CID 66959539

IUPAC2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCc4cccc(C(=O)O)c4C3)c2c1=O
InChIInChI=1S/C26H25N5O4/c1-26(2,35)21-8-7-16(12-27-21)19-11-20-22(24(32)30(3)14-28-20)23(29-19)31-10-9-15-5-4-6-17(25(33)34)18(15)13-31/h4-8,11-12,14,35H,9-10,13H2,1-3H3,(H,33,34)
InChIKeyLKSXTXQIKRWCBX-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.88
Rot. Bonds4

About 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 66959539) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID66959539
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCc4cccc(C(=O)O)c4C3)c2c1=O
InChIInChI=1S/C26H25N5O4/c1-26(2,35)21-8-7-16(12-27-21)19-11-20-22(24(32)30(3)14-28-20)23(29-19)31-10-9-15-5-4-6-17(25(33)34)18(15)13-31/h4-8,11-12,14,35H,9-10,13H2,1-3H3,(H,33,34)
InChIKeyLKSXTXQIKRWCBX-UHFFFAOYSA-N
XLogP2.88
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 66959539) is 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCc4cccc(C(=O)O)c4C3)c2c1=O.
What is the InChIKey of 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is LKSXTXQIKRWCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-26(2,35)21-8-7-16(12-27-21)19-11-20-22(24(32)30(3)14-28-20)23(29-19)31-10-9-15-5-4-6-17(25(33)34)18(15)13-31/h4-8,11-12,14,35H,9-10,13H2,1-3H3,(H,33,34).
What are the key properties of 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 471.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 66959539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).