7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide

C32H40N2O5S — CID 143002179

IUPAC7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC4(CO)CCS(=O)(=O)CC4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C32H40N2O5S/c1-31(2,3)24-9-12-25(13-10-24)39-26-11-8-23-19-29(33-28(27(23)20-26)18-22-6-4-5-7-22)30(36)34-32(21-35)14-16-40(37,38)17-15-32/h8-13,19-20,22,35H,4-7,14-18,21H2,1-3H3,(H,34,36)
InChIKeyPELOXKAAZPKUAY-UHFFFAOYSA-N
MW564.75 g/mol
LogP5.73
Rot. Bonds7

About 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide

7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide (PubChem CID 143002179) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide
PubChem CID143002179
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC Name7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC4(CO)CCS(=O)(=O)CC4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C32H40N2O5S/c1-31(2,3)24-9-12-25(13-10-24)39-26-11-8-23-19-29(33-28(27(23)20-26)18-22-6-4-5-7-22)30(36)34-32(21-35)14-16-40(37,38)17-15-32/h8-13,19-20,22,35H,4-7,14-18,21H2,1-3H3,(H,34,36)
InChIKeyPELOXKAAZPKUAY-UHFFFAOYSA-N
XLogP5.73
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide?
The IUPAC name of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide (CID 143002179) is 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC4(CO)CCS(=O)(=O)CC4)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide?
The InChIKey is PELOXKAAZPKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-31(2,3)24-9-12-25(13-10-24)39-26-11-8-23-19-29(33-28(27(23)20-26)18-22-6-4-5-7-22)30(36)34-32(21-35)14-16-40(37,38)17-15-32/h8-13,19-20,22,35H,4-7,14-18,21H2,1-3H3,(H,34,36).
What are the key properties of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide?
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide has a molecular weight of 564.75 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)-N-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 143002179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).