3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide

C36H37N3O5S — CID 68934519

IUPAC3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccocc1-2)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H37N3O5S/c40-36(37-33-15-19-44-35-20-25(8-12-31(33)35)23-39-16-4-1-5-17-39)22-34(30-13-10-27-14-18-43-24-32(27)30)38-45(41,42)29-11-9-26-6-2-3-7-28(26)21-29/h2-3,6-14,18,20-21,24,33-34,38H,1,4-5,15-17,19,22-23H2,(H,37,40)
InChIKeyHSKMYJQEMBJFTJ-UHFFFAOYSA-N
MW623.78 g/mol
LogP6.57
Rot. Bonds9

About 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide

3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (PubChem CID 68934519) has the molecular formula C36H37N3O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.

Molecular Properties

Compound Name3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
PubChem CID68934519
Molecular FormulaC36H37N3O5S
Molecular Weight623.78 g/mol
Exact Mass623.25
IUPAC Name3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccocc1-2)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H37N3O5S/c40-36(37-33-15-19-44-35-20-25(8-12-31(33)35)23-39-16-4-1-5-17-39)22-34(30-13-10-27-14-18-43-24-32(27)30)38-45(41,42)29-11-9-26-6-2-3-7-28(26)21-29/h2-3,6-14,18,20-21,24,33-34,38H,1,4-5,15-17,19,22-23H2,(H,37,40)
InChIKeyHSKMYJQEMBJFTJ-UHFFFAOYSA-N
XLogP6.57
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68927003
3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68928838
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-pyridin-3-ylpropanamide
CID 68932666
(3R)-4-naphthalen-2-ylsulfonyl-3-phenyl-N-[(4R)-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]butanamide
CID 11497939
3-(3,5-dichlorophenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68927786
2-(1-naphthalen-2-ylsulfonylpiperidin-2-yl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 18448518
N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
CID 68925782
(3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154138826
(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11678009
4-naphthalen-2-ylsulfonyl-3-phenyl-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]butanamide
CID 73032171
3-hydroxy-3-(1-naphthalen-2-ylsulfonylcyclopropyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 58646001
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The IUPAC name of 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (CID 68934519) is 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.
What is the SMILES notation for 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The canonical SMILES for 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccocc1-2)NC1CCOc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The InChIKey is HSKMYJQEMBJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S/c40-36(37-33-15-19-44-35-20-25(8-12-31(33)35)23-39-16-4-1-5-17-39)22-34(30-13-10-27-14-18-43-24-32(27)30)38-45(41,42)29-11-9-26-6-2-3-7-28(26)21-29/h2-3,6-14,18,20-21,24,33-34,38H,1,4-5,15-17,19,22-23H2,(H,37,40).
What are the key properties of 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide has a molecular weight of 623.78 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta[c]pyran-7-yl-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is sourced from PubChem (CID 68934519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).