methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate

C41H45N7O6 — CID 67682385

About methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate

methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate (PubChem CID 67682385) has the molecular formula C41H45N7O6 and a molecular weight of 731.85 g/mol. Its IUPAC name is methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate
• PubChem CID: 67682385
• Molecular Formula: C41H45N7O6
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.34
• IUPAC Name: methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7)[nH]6)cc5)ccc4c3)[nH]1)OCCO2)C1CCOCC1
• InChI: InChI=1S/C41H45N7O6/c1-51-40(50)47-36(27-12-15-52-16-13-27)39(49)48-24-41(53-17-18-54-41)21-35(48)38-44-23-34(46-38)31-11-10-29-19-28(8-9-30(29)20-31)25-4-6-26(7-5-25)33-22-43-37(45-33)32-3-2-14-42-32/h4-11,19-20,22-23,27,32,35-36,42H,2-3,12-18,21,24H2,1H3,(H,43,45)(H,44,46)(H,47,50)/t32-,35-,36-/m0/s1
• InChIKey: DJCVINDIRDELPX-PUBVIUOISA-N
• XLogP: 5.88
• TPSA: 155.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate (CID 67682385) is methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7)[nH]6)cc5)ccc4c3)[nH]1)OCCO2)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate?

The InChIKey is DJCVINDIRDELPX-PUBVIUOISA-N. The full InChI is InChI=1S/C41H45N7O6/c1-51-40(50)47-36(27-12-15-52-16-13-27)39(49)48-24-41(53-17-18-54-41)21-35(48)38-44-23-34(46-38)31-11-10-29-19-28(8-9-30(29)20-31)25-4-6-26(7-5-25)33-22-43-37(45-33)32-3-2-14-42-32/h4-11,19-20,22-23,27,32,35-36,42H,2-3,12-18,21,24H2,1H3,(H,43,45)(H,44,46)(H,47,50)/t32-,35-,36-/m0/s1.

What are the key properties of methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate?

methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate has a molecular weight of 731.85 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(8S)-8-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethyl]carbamate is sourced from PubChem (CID 67682385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).