propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate

C34H41N3O3 — CID 126590083

IUPACpropan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CCC3(CCC3)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C34H41N3O3/c1-23(2)40-30(38)21-29-24(3)36-25(4)31(32(29)37-19-17-34(18-20-37)15-8-16-34)27-11-13-28(14-12-27)33(39)35-22-26-9-6-5-7-10-26/h5-7,9-14,23H,8,15-22H2,1-4H3,(H,35,39)
InChIKeyREBZAZOBVTUBPC-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.56
Rot. Bonds8

About propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate

propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126590083) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126590083
Molecular FormulaC34H41N3O3
Molecular Weight539.72 g/mol
Exact Mass539.31
IUPAC Namepropan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CCC3(CCC3)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C34H41N3O3/c1-23(2)40-30(38)21-29-24(3)36-25(4)31(32(29)37-19-17-34(18-20-37)15-8-16-34)27-11-13-28(14-12-27)33(39)35-22-26-9-6-5-7-10-26/h5-7,9-14,23H,8,15-22H2,1-4H3,(H,35,39)
InChIKeyREBZAZOBVTUBPC-UHFFFAOYSA-N
XLogP6.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate
CID 126590271
propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126573894
propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate
CID 126590060
propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126574280
2-[5-[4-(benzylcarbamoyl)phenyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607647
2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574258
2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574201
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574316
(2S)-2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574100
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134607682
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate
CID 145400475
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227456

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate (CID 126590083) is propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CCC3(CCC3)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is REBZAZOBVTUBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-23(2)40-30(38)21-29-24(3)36-25(4)31(32(29)37-19-17-34(18-20-37)15-8-16-34)27-11-13-28(14-12-27)33(39)35-22-26-9-6-5-7-10-26/h5-7,9-14,23H,8,15-22H2,1-4H3,(H,35,39).
What are the key properties of propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate?
propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 539.72 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126590083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).