N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide

C31H33BrN2O2S — CID 173186406

IUPACN-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NCc4ccc(Br)s4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C31H33BrN2O2S/c1-31(2,3)22-9-12-23(13-10-22)36-24-11-8-21-17-28(30(35)33-19-25-14-15-29(32)37-25)34-27(26(21)18-24)16-20-6-4-5-7-20/h8-15,17-18,20H,4-7,16,19H2,1-3H3,(H,33,35)
InChIKeyGABLESOHLSNCBW-UHFFFAOYSA-N
MW577.59 g/mol
LogP8.81
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide (PubChem CID 173186406) has the molecular formula C31H33BrN2O2S and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide
PubChem CID173186406
Molecular FormulaC31H33BrN2O2S
Molecular Weight577.59 g/mol
Exact Mass576.14
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NCc4ccc(Br)s4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C31H33BrN2O2S/c1-31(2,3)22-9-12-23(13-10-22)36-24-11-8-21-17-28(30(35)33-19-25-14-15-29(32)37-25)34-27(26(21)18-24)16-20-6-4-5-7-20/h8-15,17-18,20H,4-7,16,19H2,1-3H3,(H,33,35)
InChIKeyGABLESOHLSNCBW-UHFFFAOYSA-N
XLogP8.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide (CID 173186406) is N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NCc4ccc(Br)s4)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide?
The InChIKey is GABLESOHLSNCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O2S/c1-31(2,3)22-9-12-23(13-10-22)36-24-11-8-21-17-28(30(35)33-19-25-14-15-29(32)37-25)34-27(26(21)18-24)16-20-6-4-5-7-20/h8-15,17-18,20H,4-7,16,19H2,1-3H3,(H,33,35).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 173186406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).