N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C27H39N3O4S — CID 20600720

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1S(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C27H39N3O4S/c1-19(2)29(20(3)4)17-15-28-27(31)26-25-13-12-24(34-23-10-8-7-9-11-23)18-22(25)14-16-30(26)35(32,33)21(5)6/h7-13,18-21,26H,14-17H2,1-6H3,(H,28,31)
InChIKeyURAZLTPYZBSKJW-UHFFFAOYSA-N
MW501.69 g/mol
LogP4.35
Rot. Bonds10

About N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 20600720) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID20600720
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1S(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C27H39N3O4S/c1-19(2)29(20(3)4)17-15-28-27(31)26-25-13-12-24(34-23-10-8-7-9-11-23)18-22(25)14-16-30(26)35(32,33)21(5)6/h7-13,18-21,26H,14-17H2,1-6H3,(H,28,31)
InChIKeyURAZLTPYZBSKJW-UHFFFAOYSA-N
XLogP4.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 20600720) is N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1S(=O)(=O)C(C)C)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is URAZLTPYZBSKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-19(2)29(20(3)4)17-15-28-27(31)26-25-13-12-24(34-23-10-8-7-9-11-23)18-22(25)14-16-30(26)35(32,33)21(5)6/h7-13,18-21,26H,14-17H2,1-6H3,(H,28,31).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 501.69 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 20600720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).