N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C26H37ClN8O3 — CID 162516543

About N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 162516543) has the molecular formula C26H37ClN8O3 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 162516543
• Molecular Formula: C26H37ClN8O3
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.27
• IUPAC Name: N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CC[C@H]5[C@H](N)[C@H]5C4)cc3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C26H36N8O3.ClH/c1-26(2,28)23(35)32-11-13-33(14-12-32)24(36)29-21-8-10-34(25(37)30-21)18-5-3-17(4-6-18)15-31-9-7-19-20(16-31)22(19)27;/h3-6,8,10,19-20,22H,7,9,11-16,27-28H2,1-2H3,(H,29,30,36,37);1H/t19-,20+,22+;/m1./s1
• InChIKey: OVVFZQHIWGYDNT-YBSNCERTSA-N
• XLogP: 0.85
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 162516543) is N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CC[C@H]5[C@H](N)[C@H]5C4)cc3)c(=O)n2)CC1.Cl.

What is the InChIKey of N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The InChIKey is OVVFZQHIWGYDNT-YBSNCERTSA-N. The full InChI is InChI=1S/C26H36N8O3.ClH/c1-26(2,28)23(35)32-11-13-33(14-12-32)24(36)29-21-8-10-34(25(37)30-21)18-5-3-17(4-6-18)15-31-9-7-19-20(16-31)22(19)27;/h3-6,8,10,19-20,22H,7,9,11-16,27-28H2,1-2H3,(H,29,30,36,37);1H/t19-,20+,22+;/m1./s1.

What are the key properties of N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 545.09 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 162516543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).