methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H45N7O3 — CID 163785206

About methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163785206) has the molecular formula C41H45N7O3 and a molecular weight of 683.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163785206
• Molecular Formula: C41H45N7O3
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.36
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H]6NC7CCC6C7)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C41H45N7O3/c1-23(2)35(47-40(50)51-3)39(49)48-22-41(14-15-41)19-34(48)37-42-21-33(45-37)29-11-10-27-16-26(8-9-28(27)17-29)24-4-6-25(7-5-24)32-20-43-38(46-32)36-30-12-13-31(18-30)44-36/h4-11,16-17,20-21,23,30-31,34-36,44H,12-15,18-19,22H2,1-3H3,(H,42,45)(H,43,46)(H,47,50)/t30?,31?,34-,35-,36-/m0/s1
• InChIKey: MRYIBJPAGOVXFH-HEHGHOPASA-N
• XLogP: 7.53
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163785206) is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H]6NC7CCC6C7)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MRYIBJPAGOVXFH-HEHGHOPASA-N. The full InChI is InChI=1S/C41H45N7O3/c1-23(2)35(47-40(50)51-3)39(49)48-22-41(14-15-41)19-34(48)37-42-21-33(45-37)29-11-10-27-16-26(8-9-28(27)17-29)24-4-6-25(7-5-24)32-20-43-38(46-32)36-30-12-13-31(18-30)44-36/h4-11,16-17,20-21,23,30-31,34-36,44H,12-15,18-19,22H2,1-3H3,(H,42,45)(H,43,46)(H,47,50)/t30?,31?,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 683.86 g/mol, XLogP of 7.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163785206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).