methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate

C34H37BrN2O4S — CID 68972630

About methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate

methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate (PubChem CID 68972630) has the molecular formula C34H37BrN2O4S and a molecular weight of 649.65 g/mol. Its IUPAC name is methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate
• PubChem CID: 68972630
• Molecular Formula: C34H37BrN2O4S
• Molecular Weight: 649.65 g/mol
• Exact Mass: 648.17
• IUPAC Name: methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate
• SMILES: COC(=O)C(Cc1ccc(Br)s1)NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2c(CC2CCCC2)n1
• InChI: InChI=1S/C34H37BrN2O4S/c1-34(2,3)23-9-11-24(12-10-23)41-25-13-15-27-22(18-25)19-29(36-28(27)17-21-7-5-6-8-21)32(38)37-30(33(39)40-4)20-26-14-16-31(35)42-26/h9-16,18-19,21,30H,5-8,17,20H2,1-4H3,(H,37,38)
• InChIKey: FOVFHJGDBWZKQR-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.65
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate (CID 68972630) is methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate is COC(=O)C(Cc1ccc(Br)s1)NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2c(CC2CCCC2)n1.

What is the InChIKey of methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate?

The InChIKey is FOVFHJGDBWZKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrN2O4S/c1-34(2,3)23-9-11-24(12-10-23)41-25-13-15-27-22(18-25)19-29(36-28(27)17-21-7-5-6-8-21)32(38)37-30(33(39)40-4)20-26-14-16-31(35)42-26/h9-16,18-19,21,30H,5-8,17,20H2,1-4H3,(H,37,38).

What are the key properties of methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate?

methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 649.65 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 68972630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).