(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

C30H35N5O4 — CID 56933184

About (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 56933184) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• PubChem CID: 56933184
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C30H35N5O4/c1-39-15-5-14-34-28-19-26(35(37)38)11-12-27(28)32-30(34)24-8-4-13-33(20-24)29(36)18-25(31)17-21-9-10-22-6-2-3-7-23(22)16-21/h2-3,6-7,9-12,16,19,24-25H,4-5,8,13-15,17-18,20,31H2,1H3/t24-,25-/m1/s1
• InChIKey: MMAWNTCZTUCBDC-JWQCQUIFSA-N
• XLogP: 4.80
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 56933184) is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The InChIKey is MMAWNTCZTUCBDC-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-39-15-5-14-34-28-19-26(35(37)38)11-12-27(28)32-30(34)24-8-4-13-33(20-24)29(36)18-25(31)17-21-9-10-22-6-2-3-7-23(22)16-21/h2-3,6-7,9-12,16,19,24-25H,4-5,8,13-15,17-18,20,31H2,1H3/t24-,25-/m1/s1.

What are the key properties of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one has a molecular weight of 529.64 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 56933184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).