1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C27H33N3O6S — CID 156782097

About 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782097) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 156782097
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(C2=COCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC[C@@H](CO)C4)n3)CC2)c1
• InChI: InChI=1S/C27H33N3O6S/c1-19-9-10-22(21-6-4-14-35-18-21)23(15-19)36-27(11-12-27)26(32)29-37(33,34)25-8-2-7-24(28-25)30-13-3-5-20(16-30)17-31/h2,7-10,15,18,20,31H,3-6,11-14,16-17H2,1H3,(H,29,32)/t20-/m1/s1
• InChIKey: CJVQVZNGOUKZFU-HXUWFJFHSA-N
• XLogP: 3.17
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782097) is 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is Cc1ccc(C2=COCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC[C@@H](CO)C4)n3)CC2)c1.

What is the InChIKey of 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is CJVQVZNGOUKZFU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-19-9-10-22(21-6-4-14-35-18-21)23(15-19)36-27(11-12-27)26(32)29-37(33,34)25-8-2-7-24(28-25)30-13-3-5-20(16-30)17-31/h2,7-10,15,18,20,31H,3-6,11-14,16-17H2,1H3,(H,29,32)/t20-/m1/s1.

What are the key properties of 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 527.64 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-2H-pyran-5-yl)-5-methylphenoxy]-N-[[6-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).