(2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

C22H31N3O5 — CID 51962326

IUPAC(2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CCC(=O)N2CCC(C(=O)N3CCC[C@H]3C(N)=O)CC2)cc(OC)c1
InChIInChI=1S/C22H31N3O5/c1-29-17-12-15(13-18(14-17)30-2)5-6-20(26)24-10-7-16(8-11-24)22(28)25-9-3-4-19(25)21(23)27/h12-14,16,19H,3-11H2,1-2H3,(H2,23,27)/t19-/m0/s1
InChIKeyNSOPJCXTXMDXME-IBGZPJMESA-N
MW417.51 g/mol
LogP1.35
Rot. Bonds7

About (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 51962326) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID51962326
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CCC(=O)N2CCC(C(=O)N3CCC[C@H]3C(N)=O)CC2)cc(OC)c1
InChIInChI=1S/C22H31N3O5/c1-29-17-12-15(13-18(14-17)30-2)5-6-20(26)24-10-7-16(8-11-24)22(28)25-9-3-4-19(25)21(23)27/h12-14,16,19H,3-11H2,1-2H3,(H2,23,27)/t19-/m0/s1
InChIKeyNSOPJCXTXMDXME-IBGZPJMESA-N
XLogP1.35
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560882
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 119378404
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
(2S)-1-[3-(4-bromo-3-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 96570083
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
1-[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 119176074
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 51929162
3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120823919
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 51962326) is (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide is COc1cc(CCC(=O)N2CCC(C(=O)N3CCC[C@H]3C(N)=O)CC2)cc(OC)c1.
What is the InChIKey of (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is NSOPJCXTXMDXME-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N3O5/c1-29-17-12-15(13-18(14-17)30-2)5-6-20(26)24-10-7-16(8-11-24)22(28)25-9-3-4-19(25)21(23)27/h12-14,16,19H,3-11H2,1-2H3,(H2,23,27)/t19-/m0/s1.
What are the key properties of (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[3-(3,5-dimethoxyphenyl)propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51962326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).