trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate

C26H28ClN3O2 — CID 126586088

About trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 126586088) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
• PubChem CID: 126586088
• Molecular Formula: C26H28ClN3O2
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.19
• IUPAC Name: trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
• SMILES: Cc1cccc(CNc2ccc(-c3ccc(Cl)c([C@H]4C[C@@H]4C(=O)OC(C)(C)C)n3)cn2)c1
• InChI: InChI=1S/C26H28ClN3O2/c1-16-6-5-7-17(12-16)14-28-23-11-8-18(15-29-23)22-10-9-21(27)24(30-22)19-13-20(19)25(31)32-26(2,3)4/h5-12,15,19-20H,13-14H2,1-4H3,(H,28,29)/t19-,20-/m0/s1
• InChIKey: DTHRMDJGGYFIQO-PMACEKPBSA-N
• XLogP: 6.16
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (CID 126586088) is trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is Cc1cccc(CNc2ccc(-c3ccc(Cl)c([C@H]4C[C@@H]4C(=O)OC(C)(C)C)n3)cn2)c1.

What is the InChIKey of trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?

The InChIKey is DTHRMDJGGYFIQO-PMACEKPBSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-16-6-5-7-17(12-16)14-28-23-11-8-18(15-29-23)22-10-9-21(27)24(30-22)19-13-20(19)25(31)32-26(2,3)4/h5-12,15,19-20H,13-14H2,1-4H3,(H,28,29)/t19-,20-/m0/s1.

What are the key properties of trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?

trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 449.98 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 126586088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).