N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C26H37N3O6S — CID 155531409

IUPACN-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cc1NS(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-26(2,30)21-5-8-29(9-6-21)10-12-35-24-15-18(13-20-17-34-11-7-22(20)24)19-14-23(28-36(4,31)32)25(33-3)27-16-19/h13-16,21,28,30H,5-12,17H2,1-4H3
InChIKeyCEZPDVYYTANHKN-UHFFFAOYSA-N
MW519.66 g/mol
LogP3.06
Rot. Bonds9

About N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 155531409) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID155531409
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC NameN-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cc1NS(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-26(2,30)21-5-8-29(9-6-21)10-12-35-24-15-18(13-20-17-34-11-7-22(20)24)19-14-23(28-36(4,31)32)25(33-3)27-16-19/h13-16,21,28,30H,5-12,17H2,1-4H3
InChIKeyCEZPDVYYTANHKN-UHFFFAOYSA-N
XLogP3.06
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 155531409) is N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is CEZPDVYYTANHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-26(2,30)21-5-8-29(9-6-21)10-12-35-24-15-18(13-20-17-34-11-7-22(20)24)19-14-23(28-36(4,31)32)25(33-3)27-16-19/h13-16,21,28,30H,5-12,17H2,1-4H3.
What are the key properties of N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 519.66 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3,4-dihydro-1H-isochromen-7-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155531409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).