(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide

C28H39N3O4 — CID 56676730

IUPAC(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C28H39N3O4/c1-33-12-4-5-21-15-22(17-25(16-21)35-14-13-34-2)20-31(24-7-8-24)28(32)27-19-30-11-9-26(27)23-6-3-10-29-18-23/h3,6,10,15-18,24,26-27,30H,4-5,7-9,11-14,19-20H2,1-2H3/t26-,27+/m1/s1
InChIKeyMNXUKHSUKAGVLU-SXOMAYOGSA-N
MW481.64 g/mol
LogP3.57
Rot. Bonds13

About (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide (PubChem CID 56676730) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide
PubChem CID56676730
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C28H39N3O4/c1-33-12-4-5-21-15-22(17-25(16-21)35-14-13-34-2)20-31(24-7-8-24)28(32)27-19-30-11-9-26(27)23-6-3-10-29-18-23/h3,6,10,15-18,24,26-27,30H,4-5,7-9,11-14,19-20H2,1-2H3/t26-,27+/m1/s1
InChIKeyMNXUKHSUKAGVLU-SXOMAYOGSA-N
XLogP3.57
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 23635314
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CID 155925939
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]nonanamide
CID 10052707
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-2,8-dimethylnonanamide
CID 10074684
Nalpha-[trans-4-(Aminomethyl)cyclohexane-1-Carbonyl]-N-Octyl-O-[(Pyridin-4-Yl)methyl]-L-Tyrosinamide
CID 10697355
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
(2R,4S,5S,7S)-5-amino-N-butyl-7-{[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl}-4-hydroxy-2,8-dimethylnonanamide
CID 23644729
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylpiperidine-1-carboxamide
CID 164575485
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168280932
N-Ethyl-N-isopropyl-3-methyl-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
CID 9820034
hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635072

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide (CID 56676730) is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide?
The InChIKey is MNXUKHSUKAGVLU-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-33-12-4-5-21-15-22(17-25(16-21)35-14-13-34-2)20-31(24-7-8-24)28(32)27-19-30-11-9-26(27)23-6-3-10-29-18-23/h3,6,10,15-18,24,26-27,30H,4-5,7-9,11-14,19-20H2,1-2H3/t26-,27+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide is sourced from PubChem (CID 56676730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).