methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C29H41N3O4 — CID 130454081

IUPACmethyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
SMILESCOC[C@@H](C)Oc1cccc(C(CC(=O)OC)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C29H41N3O4/c1-21(20-34-2)36-27-8-4-6-24(16-27)25(17-28(33)35-3)19-32-15-13-22(18-32)9-11-26-12-10-23-7-5-14-30-29(23)31-26/h4,6,8,10,12,16,21-22,25H,5,7,9,11,13-15,17-20H2,1-3H3,(H,30,31)/t21-,22-,25?/m1/s1
InChIKeyOLQYBCYAPGBBSV-QQMHWKEJSA-N
MW495.66 g/mol
LogP4.45
Rot. Bonds12

About methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 130454081) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
PubChem CID130454081
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Namemethyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
SMILESCOC[C@@H](C)Oc1cccc(C(CC(=O)OC)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C29H41N3O4/c1-21(20-34-2)36-27-8-4-6-24(16-27)25(17-28(33)35-3)19-32-15-13-22(18-32)9-11-26-12-10-23-7-5-14-30-29(23)31-26/h4,6,8,10,12,16,21-22,25H,5,7,9,11,13-15,17-20H2,1-3H3,(H,30,31)/t21-,22-,25?/m1/s1
InChIKeyOLQYBCYAPGBBSV-QQMHWKEJSA-N
XLogP4.45
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate with MolForge

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Related Compounds

methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454065
methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454038
(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 163634138
3-[3-(2-methoxypropoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542775
3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542791
methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 118978119
tert-butyl 3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279846
tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 122553790
(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 121246911
methyl (3S)-3-[3-bromo-5-(2,3,5-trimethyl-3H-pyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 178049787
tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279844
CID 131985433
CID 131985433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 130454081) is methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is COC[C@@H](C)Oc1cccc(C(CC(=O)OC)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.
What is the InChIKey of methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The InChIKey is OLQYBCYAPGBBSV-QQMHWKEJSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-21(20-34-2)36-27-8-4-6-24(16-27)25(17-28(33)35-3)19-32-15-13-22(18-32)9-11-26-12-10-23-7-5-14-30-29(23)31-26/h4,6,8,10,12,16,21-22,25H,5,7,9,11,13-15,17-20H2,1-3H3,(H,30,31)/t21-,22-,25?/m1/s1.
What are the key properties of methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 495.66 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 130454081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).