N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C24H33N7O3 — CID 154650982

About N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154650982) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 154650982
• Molecular Formula: C24H33N7O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.26
• IUPAC Name: N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: COc1cc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)ccc1CCN1CC2CC2(CN)C1
• InChI: InChI=1S/C24H33N7O3/c1-34-20-12-19(3-2-17(20)4-8-29-14-18-13-24(18,15-25)16-29)31-9-5-21(28-23(31)33)27-22(32)30-10-6-26-7-11-30/h2-3,5,9,12,18,26H,4,6-8,10-11,13-16,25H2,1H3,(H,27,28,32,33)
• InChIKey: KOPJPVIMCFVJPY-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 117.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154650982) is N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is COc1cc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)ccc1CCN1CC2CC2(CN)C1.

What is the InChIKey of N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is KOPJPVIMCFVJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-34-20-12-19(3-2-17(20)4-8-29-14-18-13-24(18,15-25)16-29)31-9-5-21(28-23(31)33)27-22(32)30-10-6-26-7-11-30/h2-3,5,9,12,18,26H,4,6-8,10-11,13-16,25H2,1H3,(H,27,28,32,33).

What are the key properties of N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154650982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).