(1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C26H31ClIN5O — CID 130444799

About (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 130444799) has the molecular formula C26H31ClIN5O and a molecular weight of 591.93 g/mol. Its IUPAC name is (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
• PubChem CID: 130444799
• Molecular Formula: C26H31ClIN5O
• Molecular Weight: 591.93 g/mol
• Exact Mass: 591.13
• IUPAC Name: (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
• SMILES: C[C@H](c1ccc(Cl)cc1CI)N1NNc2ccc(C3=CCN(C(=O)C4(N)CCCC4)CC3)cc21
• InChI: InChI=1S/C26H31ClIN5O/c1-17(22-6-5-21(27)14-20(22)16-28)33-24-15-19(4-7-23(24)30-31-33)18-8-12-32(13-9-18)25(34)26(29)10-2-3-11-26/h4-8,14-15,17,30-31H,2-3,9-13,16,29H2,1H3/t17-/m1/s1
• InChIKey: KVPUCMPGYGCFJL-QGZVFWFLSA-N
• XLogP: 5.57
• TPSA: 73.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.93
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

The IUPAC name of (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 130444799) is (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

What is the SMILES notation for (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

The canonical SMILES for (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is C[C@H](c1ccc(Cl)cc1CI)N1NNc2ccc(C3=CCN(C(=O)C4(N)CCCC4)CC3)cc21.

What is the InChIKey of (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

The InChIKey is KVPUCMPGYGCFJL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31ClIN5O/c1-17(22-6-5-21(27)14-20(22)16-28)33-24-15-19(4-7-23(24)30-31-33)18-8-12-32(13-9-18)25(34)26(29)10-2-3-11-26/h4-8,14-15,17,30-31H,2-3,9-13,16,29H2,1H3/t17-/m1/s1.

What are the key properties of (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

(1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 591.93 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 130444799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).