N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide

C31H42N6O4 — CID 156773358

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 156773358) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 156773358
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide
• SMILES: CC(C)CC(=O)C(=O)N1CCC2(CC1)CC(Nc1cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn1)C2
• InChI: InChI=1S/C31H42N6O4/c1-21(2)13-27(39)30(41)37-11-8-31(9-12-37)15-24(16-31)35-28-14-26(33-20-34-28)29(40)32-17-25(38)19-36-10-7-22-5-3-4-6-23(22)18-36/h3-6,14,20-21,24-25,38H,7-13,15-19H2,1-2H3,(H,32,40)(H,33,34,35)/t25-/m0/s1
• InChIKey: PXKMXOJLOQMZHR-VWLOTQADSA-N
• XLogP: 2.42
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide (CID 156773358) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide is CC(C)CC(=O)C(=O)N1CCC2(CC1)CC(Nc1cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn1)C2.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is PXKMXOJLOQMZHR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-21(2)13-27(39)30(41)37-11-8-31(9-12-37)15-24(16-31)35-28-14-26(33-20-34-28)29(40)32-17-25(38)19-36-10-7-22-5-3-4-6-23(22)18-36/h3-6,14,20-21,24-25,38H,7-13,15-19H2,1-2H3,(H,32,40)(H,33,34,35)/t25-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[7-(4-methyl-2-oxopentanoyl)-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 156773358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).