3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

C32H44N6O — CID 145068688

About 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (PubChem CID 145068688) has the molecular formula C32H44N6O and a molecular weight of 528.75 g/mol. Its IUPAC name is 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.

Molecular Properties

• Compound Name: 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
• PubChem CID: 145068688
• Molecular Formula: C32H44N6O
• Molecular Weight: 528.75 g/mol
• Exact Mass: 528.36
• IUPAC Name: 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
• SMILES: CC1CN(c2cncnc2)Cc2cc(C=O)ccc21.CNc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C17H29N3.C15H15N3O/c1-17(2,3)15-10-14(11-16(12-15)18-4)13-20-8-6-19(5)7-9-20;1-11-7-18(14-5-16-10-17-6-14)8-13-4-12(9-19)2-3-15(11)13/h10-12,18H,6-9,13H2,1-5H3;2-6,9-11H,7-8H2,1H3
• InChIKey: OJDHTVNBUXLVPB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?

The IUPAC name of 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (CID 145068688) is 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.

What is the SMILES notation for 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?

The canonical SMILES for 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is CC1CN(c2cncnc2)Cc2cc(C=O)ccc21.CNc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1.

What is the InChIKey of 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?

The InChIKey is OJDHTVNBUXLVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3.C15H15N3O/c1-17(2,3)15-10-14(11-16(12-15)18-4)13-20-8-6-19(5)7-9-20;1-11-7-18(14-5-16-10-17-6-14)8-13-4-12(9-19)2-3-15(11)13/h10-12,18H,6-9,13H2,1-5H3;2-6,9-11H,7-8H2,1H3.

What are the key properties of 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?

3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde has a molecular weight of 528.75 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-methyl-5-[(4-methylpiperazin-1-yl)methyl]aniline;4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 145068688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).