(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one

C61H81N7O4 — CID 158943675

About (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one (PubChem CID 158943675) has the molecular formula C61H81N7O4 and a molecular weight of 976.36 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one
• PubChem CID: 158943675
• Molecular Formula: C61H81N7O4
• Molecular Weight: 976.36 g/mol
• Exact Mass: 975.64
• IUPAC Name: (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2c1CCCC2.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2c1CCCC2
• InChI: InChI=1S/C31H41N3O2.C30H40N4O2/c1-23(19-24-14-15-25-9-3-4-10-26(25)21-24)20-30(35)33-16-7-11-27(22-33)31-32-28-12-5-6-13-29(28)34(31)17-8-18-36-2;1-36-17-7-16-34-28-12-5-4-11-27(28)32-30(34)25-10-6-15-33(21-25)29(35)20-26(31)19-22-13-14-23-8-2-3-9-24(23)18-22/h3-4,9-10,14-15,21,23,27H,5-8,11-13,16-20,22H2,1-2H3;2-3,8-9,13-14,18,25-26H,4-7,10-12,15-17,19-21,31H2,1H3/t23-,27-;25-,26-/m11/s1
• InChIKey: JKOJMKMXSMCOQQ-LWJNYVHLSA-N
• XLogP: 10.54
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.36
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one?

The IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one (CID 158943675) is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2c1CCCC2.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2c1CCCC2.

What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one?

The InChIKey is JKOJMKMXSMCOQQ-LWJNYVHLSA-N. The full InChI is InChI=1S/C31H41N3O2.C30H40N4O2/c1-23(19-24-14-15-25-9-3-4-10-26(25)21-24)20-30(35)33-16-7-11-27(22-33)31-32-28-12-5-6-13-29(28)34(31)17-8-18-36-2;1-36-17-7-16-34-28-12-5-4-11-27(28)32-30(34)25-10-6-15-33(21-25)29(35)20-26(31)19-22-13-14-23-8-2-3-9-24(23)18-22/h3-4,9-10,14-15,21,23,27H,5-8,11-13,16-20,22H2,1-2H3;2-3,8-9,13-14,18,25-26H,4-7,10-12,15-17,19-21,31H2,1H3/t23-,27-;25-,26-/m11/s1.

What are the key properties of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one?

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one has a molecular weight of 976.36 g/mol, XLogP of 10.54, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 158943675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).