methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H43N7O3 — CID 152500679

About methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 152500679) has the molecular formula C37H43N7O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 152500679
• Molecular Formula: C37H43N7O3
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.34
• IUPAC Name: methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc(C5NC6CCC5C6)[nH]4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C37H43N7O3/c1-20(2)32(43-37(46)47-3)36(45)44-14-4-5-31(44)34-38-18-29(41-34)23-9-12-27-21(15-23)6-7-22-16-24(10-13-28(22)27)30-19-39-35(42-30)33-25-8-11-26(17-25)40-33/h9-10,12-13,15-16,18-20,25-26,31-33,40H,4-8,11,14,17H2,1-3H3,(H,38,41)(H,39,42)(H,43,46)
• InChIKey: YDJZIAZNGFWHFQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 152500679) is methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc(C5NC6CCC5C6)[nH]4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YDJZIAZNGFWHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3/c1-20(2)32(43-37(46)47-3)36(45)44-14-4-5-31(44)34-38-18-29(41-34)23-9-12-27-21(15-23)6-7-22-16-24(10-13-28(22)27)30-19-39-35(42-30)33-25-8-11-26(17-25)40-33/h9-10,12-13,15-16,18-20,25-26,31-33,40H,4-8,11,14,17H2,1-3H3,(H,38,41)(H,39,42)(H,43,46).

What are the key properties of methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 633.80 g/mol, XLogP of 6.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[7-[2-(2-azabicyclo[2.2.1]heptan-3-yl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 152500679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).