N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

C25H36ClN7O2 — CID 175921998

About N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (PubChem CID 175921998) has the molecular formula C25H36ClN7O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 175921998
• Molecular Formula: C25H36ClN7O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• SMILES: Cl.NC1CCCN(C2CCc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3C2)CC1
• InChI: InChI=1S/C25H35N7O2.ClH/c26-20-2-1-11-30(12-7-20)21-5-3-18-4-6-22(17-19(18)16-21)32-13-8-23(29-25(32)34)28-24(33)31-14-9-27-10-15-31;/h4,6,8,13,17,20-21,27H,1-3,5,7,9-12,14-16,26H2,(H,28,29,33,34);1H
• InChIKey: GNZJJGOZMSRXHC-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 108.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (CID 175921998) is N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is Cl.NC1CCCN(C2CCc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3C2)CC1.

What is the InChIKey of N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The InChIKey is GNZJJGOZMSRXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2.ClH/c26-20-2-1-11-30(12-7-20)21-5-3-18-4-6-22(17-19(18)16-21)32-13-8-23(29-25(32)34)28-24(33)31-14-9-27-10-15-31;/h4,6,8,13,17,20-21,27H,1-3,5,7,9-12,14-16,26H2,(H,28,29,33,34);1H.

What are the key properties of N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 502.06 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(4-aminoazepan-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 175921998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).