methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate

C34H37BrN2O4S — CID 11956277

IUPACmethyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Br)s1)C(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C34H37BrN2O4S/c1-34(2,3)24-10-13-25(14-11-24)41-26-12-9-23-18-30(36-29(28(23)19-26)17-22-7-5-6-8-22)33(39)37(21-32(38)40-4)20-27-15-16-31(35)42-27/h9-16,18-19,22H,5-8,17,20-21H2,1-4H3
InChIKeyGFBONPULKCAWMR-UHFFFAOYSA-N
MW649.65 g/mol
LogP8.70
Rot. Bonds9

About methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate

methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate (PubChem CID 11956277) has the molecular formula C34H37BrN2O4S and a molecular weight of 649.65 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate
PubChem CID11956277
Molecular FormulaC34H37BrN2O4S
Molecular Weight649.65 g/mol
Exact Mass648.17
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Br)s1)C(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C34H37BrN2O4S/c1-34(2,3)24-10-13-25(14-11-24)41-26-12-9-23-18-30(36-29(28(23)19-26)17-22-7-5-6-8-22)33(39)37(21-32(38)40-4)20-27-15-16-31(35)42-27/h9-16,18-19,22H,5-8,17,20-21H2,1-4H3
InChIKeyGFBONPULKCAWMR-UHFFFAOYSA-N
XLogP8.70
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.65
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate (CID 11956277) is methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate is COC(=O)CN(Cc1ccc(Br)s1)C(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is GFBONPULKCAWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrN2O4S/c1-34(2,3)24-10-13-25(14-11-24)41-26-12-9-23-18-30(36-29(28(23)19-26)17-22-7-5-6-8-22)33(39)37(21-32(38)40-4)20-27-15-16-31(35)42-27/h9-16,18-19,22H,5-8,17,20-21H2,1-4H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate?
methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 649.65 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)methyl-[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 11956277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).