2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide

C30H37N3O4S — CID 166008209

IUPAC2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide
SMILESCC(C)c1cc(-c2ccc3c(c2)COCC3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CCCC2
InChIInChI=1S/C30H37N3O4S/c1-19(2)26-14-23(22-9-8-21-10-12-37-18-24(21)13-22)15-27(20(3)4)28(26)17-29(34)32-38(35,36)30-16-25-7-5-6-11-33(25)31-30/h8-9,13-16,19-20H,5-7,10-12,17-18H2,1-4H3,(H,32,34)
InChIKeyWPHXGAYVIHULAE-UHFFFAOYSA-N
MW535.71 g/mol
LogP5.25
Rot. Bonds7

About 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide

2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide (PubChem CID 166008209) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide
PubChem CID166008209
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide
SMILESCC(C)c1cc(-c2ccc3c(c2)COCC3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CCCC2
InChIInChI=1S/C30H37N3O4S/c1-19(2)26-14-23(22-9-8-21-10-12-37-18-24(21)13-22)15-27(20(3)4)28(26)17-29(34)32-38(35,36)30-16-25-7-5-6-11-33(25)31-30/h8-9,13-16,19-20H,5-7,10-12,17-18H2,1-4H3,(H,32,34)
InChIKeyWPHXGAYVIHULAE-UHFFFAOYSA-N
XLogP5.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide (CID 166008209) is 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide is CC(C)c1cc(-c2ccc3c(c2)COCC3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CCCC2.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide?
The InChIKey is WPHXGAYVIHULAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-19(2)26-14-23(22-9-8-21-10-12-37-18-24(21)13-22)15-27(20(3)4)28(26)17-29(34)32-38(35,36)30-16-25-7-5-6-11-33(25)31-30/h8-9,13-16,19-20H,5-7,10-12,17-18H2,1-4H3,(H,32,34).
What are the key properties of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide?
2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide has a molecular weight of 535.71 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2,6-di(propan-2-yl)phenyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylsulfonyl)acetamide is sourced from PubChem (CID 166008209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).