propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate

C34H42N4O3 — CID 126590271

IUPACpropan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CCC3(CCNC3)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C34H42N4O3/c1-23(2)41-30(39)20-29-24(3)37-25(4)31(32(29)38-18-15-34(16-19-38)14-17-35-22-34)27-10-12-28(13-11-27)33(40)36-21-26-8-6-5-7-9-26/h5-13,23,35H,14-22H2,1-4H3,(H,36,40)
InChIKeyCVPMRTZYEOZCPF-UHFFFAOYSA-N
MW554.74 g/mol
LogP5.37
Rot. Bonds8

About propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate

propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126590271) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126590271
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Namepropan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CCC3(CCNC3)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C34H42N4O3/c1-23(2)41-30(39)20-29-24(3)37-25(4)31(32(29)38-18-15-34(16-19-38)14-17-35-22-34)27-10-12-28(13-11-27)33(40)36-21-26-8-6-5-7-9-26/h5-13,23,35H,14-22H2,1-4H3,(H,36,40)
InChIKeyCVPMRTZYEOZCPF-UHFFFAOYSA-N
XLogP5.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate
CID 126590083
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
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 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
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-(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
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
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
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-(3,3a,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
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-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of 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) is propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CCC3(CCNC3)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is CVPMRTZYEOZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-23(2)41-30(39)20-29-24(3)37-25(4)31(32(29)38-18-15-34(16-19-38)14-17-35-22-34)27-10-12-28(13-11-27)33(40)36-21-26-8-6-5-7-9-26/h5-13,23,35H,14-22H2,1-4H3,(H,36,40).
What are the key properties of propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 554.74 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126590271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).