2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate

C46H64N3O6- — CID 167610165

About 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate

2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate (PubChem CID 167610165) has the molecular formula C46H64N3O6- and a molecular weight of 755.03 g/mol. Its IUPAC name is 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate
• PubChem CID: 167610165
• Molecular Formula: C46H64N3O6-
• Molecular Weight: 755.03 g/mol
• Exact Mass: 754.48
• IUPAC Name: 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate
• SMILES: CC(C)(C)C(=O)[O-].COC(=O)CC1CCN(CC[C@@H](CC(=O)C2=Nc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2cccc(C(=O)CC3CC(C)C3)c2)CC1
• InChI: InChI=1S/C41H55N3O4.C5H10O2/c1-26-17-28(18-26)19-38(45)31-8-6-7-29(21-31)30(13-16-44-14-11-27(12-15-44)20-40(47)48-5)24-39(46)37-25-36-35(43-37)23-32-22-33(41(2,3)4)9-10-34(32)42-36;1-5(2,3)4(6)7/h6-8,21,23,26-28,30,33H,9-20,22,24-25H2,1-5H3;1-3H3,(H,6,7)/p-1/t26?,28?,30-,33-;/m0./s1
• InChIKey: KXUDDMJXLDHCRB-NELKTFKCSA-M
• XLogP: 7.67
• TPSA: 129.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.03
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate?

The IUPAC name of 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate (CID 167610165) is 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate.

What is the SMILES notation for 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate?

The canonical SMILES for 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate is CC(C)(C)C(=O)[O-].COC(=O)CC1CCN(CC[C@@H](CC(=O)C2=Nc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2cccc(C(=O)CC3CC(C)C3)c2)CC1.

What is the InChIKey of 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate?

The InChIKey is KXUDDMJXLDHCRB-NELKTFKCSA-M. The full InChI is InChI=1S/C41H55N3O4.C5H10O2/c1-26-17-28(18-26)19-38(45)31-8-6-7-29(21-31)30(13-16-44-14-11-27(12-15-44)20-40(47)48-5)24-39(46)37-25-36-35(43-37)23-32-22-33(41(2,3)4)9-10-34(32)42-36;1-5(2,3)4(6)7/h6-8,21,23,26-28,30,33H,9-20,22,24-25H2,1-5H3;1-3H3,(H,6,7)/p-1/t26?,28?,30-,33-;/m0./s1.

What are the key properties of 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate?

2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate has a molecular weight of 755.03 g/mol, XLogP of 7.67, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate is sourced from PubChem (CID 167610165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).