2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one

C35H41ClN4O5 — CID 163896848

About 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one

2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one (PubChem CID 163896848) has the molecular formula C35H41ClN4O5 and a molecular weight of 633.19 g/mol. Its IUPAC name is 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one
• PubChem CID: 163896848
• Molecular Formula: C35H41ClN4O5
• Molecular Weight: 633.19 g/mol
• Exact Mass: 632.28
• IUPAC Name: 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one
• SMILES: CN(C)CCCC(=O)C(C)(C)NCc1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C35H41ClN4O5/c1-35(2,31(42)6-5-15-40(3)4)37-18-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-16-27-28(17-26(25)36)39-34(38-27)45-30-20-44-32-29(41)19-43-33(30)32/h7-14,16-17,29-30,32-33,37,41H,5-6,15,18-20H2,1-4H3,(H,38,39)/t29-,30-,32-,33-/m1/s1
• InChIKey: QGJVQAQKYPYBJC-NXTVQBOKSA-N
• XLogP: 5.24
• TPSA: 108.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.19
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one?

The IUPAC name of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one (CID 163896848) is 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one.

What is the SMILES notation for 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one?

The canonical SMILES for 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one is CN(C)CCCC(=O)C(C)(C)NCc1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one?

The InChIKey is QGJVQAQKYPYBJC-NXTVQBOKSA-N. The full InChI is InChI=1S/C35H41ClN4O5/c1-35(2,31(42)6-5-15-40(3)4)37-18-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-16-27-28(17-26(25)36)39-34(38-27)45-30-20-44-32-29(41)19-43-33(30)32/h7-14,16-17,29-30,32-33,37,41H,5-6,15,18-20H2,1-4H3,(H,38,39)/t29-,30-,32-,33-/m1/s1.

What are the key properties of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one?

2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one has a molecular weight of 633.19 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]methylamino]-6-(dimethylamino)-2-methylhexan-3-one is sourced from PubChem (CID 163896848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).