(2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol

C26H39N3O2 — CID 70206484

IUPAC(2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol
SMILESC=C[C@@H]1CN(CCCCCCC)CCC1C[C@@H](O)Cc1ccnc2ccc(OC)nc12
InChIInChI=1S/C26H39N3O2/c1-4-6-7-8-9-15-29-16-13-21(20(5-2)19-29)17-23(30)18-22-12-14-27-24-10-11-25(31-3)28-26(22)24/h5,10-12,14,20-21,23,30H,2,4,6-9,13,15-19H2,1,3H3/t20-,21?,23-/m1/s1
InChIKeyGMWRTRQKCKJEII-RAMXQINQSA-N
MW425.62 g/mol
LogP5.03
Rot. Bonds12

About (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol

(2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol (PubChem CID 70206484) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol
PubChem CID70206484
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name(2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol
SMILESC=C[C@@H]1CN(CCCCCCC)CCC1C[C@@H](O)Cc1ccnc2ccc(OC)nc12
InChIInChI=1S/C26H39N3O2/c1-4-6-7-8-9-15-29-16-13-21(20(5-2)19-29)17-23(30)18-22-12-14-27-24-10-11-25(31-3)28-26(22)24/h5,10-12,14,20-21,23,30H,2,4,6-9,13,15-19H2,1,3H3/t20-,21?,23-/m1/s1
InChIKeyGMWRTRQKCKJEII-RAMXQINQSA-N
XLogP5.03
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(3-ethylpyrrolidin-1-yl)ethyl]-2-methoxy-1,5-naphthyridine
CID 71178673
1-[1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-1-methylhydrazine
CID 58919507
2-methylpropyl N-[1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 68852328
[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 59026168
1-[tert-butyl(dimethyl)silyl]oxy-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol
CID 68638441
tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate
CID 59776917
(2R)-1-[(3R,4S)-3-ethenylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-ol
CID 165341819
(1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol
CID 90296991
(Z)-N'-[1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-2-(prop-2-enyliminomethyl)prop-1-ene-1,3-diamine
CID 154685077
4-(heptylamino)-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-1-carboxamide
CID 22244402
2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
CID 57230362
2,3-dihydroxybutanedioic acid;3-(3-ethenyl-1-propylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one
CID 71480821

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol?
The IUPAC name of (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol (CID 70206484) is (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol is C=C[C@@H]1CN(CCCCCCC)CCC1C[C@@H](O)Cc1ccnc2ccc(OC)nc12.
What is the InChIKey of (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol?
The InChIKey is GMWRTRQKCKJEII-RAMXQINQSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-4-6-7-8-9-15-29-16-13-21(20(5-2)19-29)17-23(30)18-22-12-14-27-24-10-11-25(31-3)28-26(22)24/h5,10-12,14,20-21,23,30H,2,4,6-9,13,15-19H2,1,3H3/t20-,21?,23-/m1/s1.
What are the key properties of (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol?
(2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol has a molecular weight of 425.62 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-ethenyl-1-heptylpiperidin-4-yl]-3-(6-methoxy-1,5-naphthyridin-4-yl)propan-2-ol is sourced from PubChem (CID 70206484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).