N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C24H33N7O2 — CID 167383586

About N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 167383586) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 167383586
• Molecular Formula: C24H33N7O2
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.27
• IUPAC Name: N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: NCC1[C@H]2CN(CCCc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)C[C@@H]12
• InChI: InChI=1S/C24H33N7O2/c25-14-19-20-15-29(16-21(19)20)10-1-2-17-3-5-18(6-4-17)31-11-7-22(28-24(31)33)27-23(32)30-12-8-26-9-13-30/h3-7,11,19-21,26H,1-2,8-10,12-16,25H2,(H,27,28,32,33)/t19?,20-,21+
• InChIKey: KWTIHBZNTNZJQC-SEJPIABJSA-N
• XLogP: 0.74
• TPSA: 108.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 167383586) is N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is NCC1[C@H]2CN(CCCc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)C[C@@H]12.

What is the InChIKey of N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is KWTIHBZNTNZJQC-SEJPIABJSA-N. The full InChI is InChI=1S/C24H33N7O2/c25-14-19-20-15-29(16-21(19)20)10-1-2-17-3-5-18(6-4-17)31-11-7-22(28-24(31)33)27-23(32)30-12-8-26-9-13-30/h3-7,11,19-21,26H,1-2,8-10,12-16,25H2,(H,27,28,32,33)/t19?,20-,21+.

What are the key properties of N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 167383586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).