[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone

C21H28N2O3 — CID 131658311

IUPAC[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CCC2OCCCC2(COCc2ccncc2)C1
InChIInChI=1S/C21H28N2O3/c24-20(18-4-1-2-5-18)23-12-8-19-21(15-23,9-3-13-26-19)16-25-14-17-6-10-22-11-7-17/h4,6-7,10-11,19H,1-3,5,8-9,12-16H2
InChIKeyOGOLCTOBARZUDC-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.11
Rot. Bonds5

About [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone

[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone (PubChem CID 131658311) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone.

Molecular Properties

Compound Name[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
PubChem CID131658311
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CCC2OCCCC2(COCc2ccncc2)C1
InChIInChI=1S/C21H28N2O3/c24-20(18-4-1-2-5-18)23-12-8-19-21(15-23,9-3-13-26-19)16-25-14-17-6-10-22-11-7-17/h4,6-7,10-11,19H,1-3,5,8-9,12-16H2
InChIKeyOGOLCTOBARZUDC-UHFFFAOYSA-N
XLogP3.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone with MolForge

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Related Compounds

[(4aR,8aR)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97364027
[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97364132
[(4aR,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97363571
[4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 131639594
[(4aS,8aR)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97363570
1-[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97364144
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834828
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155866841
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866704
[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
CID 97422638

Frequently Asked Questions

What is the IUPAC name of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone?
The IUPAC name of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone (CID 131658311) is [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone.
What is the SMILES notation for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone?
The canonical SMILES for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone is O=C(C1=CCCC1)N1CCC2OCCCC2(COCc2ccncc2)C1.
What is the InChIKey of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone?
The InChIKey is OGOLCTOBARZUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-20(18-4-1-2-5-18)23-12-8-19-21(15-23,9-3-13-26-19)16-25-14-17-6-10-22-11-7-17/h4,6-7,10-11,19H,1-3,5,8-9,12-16H2.
What are the key properties of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone?
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone is sourced from PubChem (CID 131658311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).