tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C40H43N3O2 — CID 161391553

About tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 161391553) has the molecular formula C40H43N3O2 and a molecular weight of 597.80 g/mol. Its IUPAC name is tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 161391553
• Molecular Formula: C40H43N3O2
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.34
• IUPAC Name: tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C1=CC=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)C1
• InChI: InChI=1S/C40H43N3O2/c1-39(2,3)45-38(44)43-25-40(18-19-40)23-36(43)34-17-15-30(22-34)27-10-8-26(9-11-27)29-12-13-32-21-33(16-14-31(32)20-29)35-24-41-37(42-35)28-6-4-5-7-28/h8-17,20-21,24,28,36H,4-7,18-19,22-23,25H2,1-3H3,(H,41,42)/t36-/m0/s1
• InChIKey: CSHVKGSRMGWQIZ-BHVANESWSA-N
• XLogP: 10.06
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 161391553) is tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C1=CC=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)C1.

What is the InChIKey of tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is CSHVKGSRMGWQIZ-BHVANESWSA-N. The full InChI is InChI=1S/C40H43N3O2/c1-39(2,3)45-38(44)43-25-40(18-19-40)23-36(43)34-17-15-30(22-34)27-10-8-26(9-11-27)29-12-13-32-21-33(16-14-31(32)20-29)35-24-41-37(42-35)28-6-4-5-7-28/h8-17,20-21,24,28,36H,4-7,18-19,22-23,25H2,1-3H3,(H,41,42)/t36-/m0/s1.

What are the key properties of tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 597.80 g/mol, XLogP of 10.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]cyclopenta-1,3-dien-1-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 161391553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).