N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide

C30H40N6O4 — CID 156773367

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide (PubChem CID 156773367) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 156773367
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide
• SMILES: CC(C)CC(=O)C(=O)NC1CC2(C1)CC(Nc1cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn1)C2
• InChI: InChI=1S/C30H40N6O4/c1-19(2)9-26(38)29(40)35-23-13-30(14-23)11-22(12-30)34-27-10-25(32-18-33-27)28(39)31-15-24(37)17-36-8-7-20-5-3-4-6-21(20)16-36/h3-6,10,18-19,22-24,37H,7-9,11-17H2,1-2H3,(H,31,39)(H,35,40)(H,32,33,34)/t22?,23?,24-,30?/m0/s1
• InChIKey: MUFGQOUSGRPQEQ-PDXONNIISA-N
• XLogP: 2.08
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
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-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide (CID 156773367) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide is CC(C)CC(=O)C(=O)NC1CC2(C1)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-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is MUFGQOUSGRPQEQ-PDXONNIISA-N. The full InChI is InChI=1S/C30H40N6O4/c1-19(2)9-26(38)29(40)35-23-13-30(14-23)11-22(12-30)34-27-10-25(32-18-33-27)28(39)31-15-24(37)17-36-8-7-20-5-3-4-6-21(20)16-36/h3-6,10,18-19,22-24,37H,7-9,11-17H2,1-2H3,(H,31,39)(H,35,40)(H,32,33,34)/t22?,23?,24-,30?/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 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-[[2-[(4-methyl-2-oxopentanoyl)amino]spiro[3.3]heptan-6-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 156773367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).