3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde

C26H32N4O3 — CID 129127294

IUPAC3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde
SMILESCn1cc(C(=O)C2CCN(C(=O)CC(C)(C)CC3=Cc4ccccc4CN3C=O)CC2)cn1
InChIInChI=1S/C26H32N4O3/c1-26(2,13-23-12-20-6-4-5-7-21(20)17-30(23)18-31)14-24(32)29-10-8-19(9-11-29)25(33)22-15-27-28(3)16-22/h4-7,12,15-16,18-19H,8-11,13-14,17H2,1-3H3
InChIKeyDGYFRLRQZKZQSG-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.66
Rot. Bonds7

About 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde

3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde (PubChem CID 129127294) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde
PubChem CID129127294
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde
SMILESCn1cc(C(=O)C2CCN(C(=O)CC(C)(C)CC3=Cc4ccccc4CN3C=O)CC2)cn1
InChIInChI=1S/C26H32N4O3/c1-26(2,13-23-12-20-6-4-5-7-21(20)17-30(23)18-31)14-24(32)29-10-8-19(9-11-29)25(33)22-15-27-28(3)16-22/h4-7,12,15-16,18-19H,8-11,13-14,17H2,1-3H3
InChIKeyDGYFRLRQZKZQSG-UHFFFAOYSA-N
XLogP3.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde (CID 129127294) is 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde is Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)CC3=Cc4ccccc4CN3C=O)CC2)cn1.
What is the InChIKey of 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde?
The InChIKey is DGYFRLRQZKZQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-26(2,13-23-12-20-6-4-5-7-21(20)17-30(23)18-31)14-24(32)29-10-8-19(9-11-29)25(33)22-15-27-28(3)16-22/h4-7,12,15-16,18-19H,8-11,13-14,17H2,1-3H3.
What are the key properties of 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde?
3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde has a molecular weight of 448.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 129127294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).