[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

C26H27ClN2O3 — CID 157118204

IUPAC[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESCCC(O)c1ccc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2c1
InChIInChI=1S/C26H27ClN2O3/c1-2-23(30)16-6-7-20-19(8-9-28-22(20)13-16)21-15-18(27)12-17-14-24(32-25(17)21)26(31)29-10-4-3-5-11-29/h6-9,12-13,15,23-24,30H,2-5,10-11,14H2,1H3
InChIKeyYXNBDDMRQCRPHA-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.31
Rot. Bonds4

About [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 157118204) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
PubChem CID157118204
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESCCC(O)c1ccc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2c1
InChIInChI=1S/C26H27ClN2O3/c1-2-23(30)16-6-7-20-19(8-9-28-22(20)13-16)21-15-18(27)12-17-14-24(32-25(17)21)26(31)29-10-4-3-5-11-29/h6-9,12-13,15,23-24,30H,2-5,10-11,14H2,1H3
InChIKeyYXNBDDMRQCRPHA-UHFFFAOYSA-N
XLogP5.31
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-7-(7-methoxyquinolin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 157341200
[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 157341202
[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 159894434
[5-chloro-7-(1,6-naphthyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 161073272
[(2R)-5-chloro-7-[6-(1-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160787424
[5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158016908
1-[4-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinolin-7-yl]propan-1-ol
CID 159334658
[5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 166789281
[(2R)-5-chloro-7-thieno[3,2-b]pyridin-7-yl-2,3-dihydro-1-benzofuran-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 160951559
[5-chloro-7-[7-(1-hydroxyethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone;[5-chloro-7-(1H-pyrrolo[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 157100895
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 162469985
[7-[5-chloro-2-[5-(dimethylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methanol;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[2-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[5-chloro-7-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;1-[4-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinolin-7-yl]propan-1-ol
CID 162221460

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (CID 157118204) is [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is CCC(O)c1ccc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2c1.
What is the InChIKey of [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is YXNBDDMRQCRPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-2-23(30)16-6-7-20-19(8-9-28-22(20)13-16)21-15-18(27)12-17-14-24(32-25(17)21)26(31)29-10-4-3-5-11-29/h6-9,12-13,15,23-24,30H,2-5,10-11,14H2,1H3.
What are the key properties of [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
[5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 450.97 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[7-(1-hydroxypropyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 157118204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).