methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate

C34H36Cl2N2O4S — CID 69413973

IUPACmethyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate
SMILESCOC(=O)C(Cc1cc(Cl)sc1Cl)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C34H36Cl2N2O4S/c1-34(2,3)23-10-13-24(14-11-23)42-25-12-9-21-16-28(37-27(26(21)19-25)15-20-7-5-6-8-20)32(39)38-29(33(40)41-4)17-22-18-30(35)43-31(22)36/h9-14,16,18-20,29H,5-8,15,17H2,1-4H3,(H,38,39)
InChIKeyAAVXWAPJKKEARW-UHFFFAOYSA-N
MW639.65 g/mol
LogP8.94
Rot. Bonds9

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

methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate (PubChem CID 69413973) has the molecular formula C34H36Cl2N2O4S and a molecular weight of 639.65 g/mol. Its IUPAC name is methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate
PubChem CID69413973
Molecular FormulaC34H36Cl2N2O4S
Molecular Weight639.65 g/mol
Exact Mass638.18
IUPAC Namemethyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate
SMILESCOC(=O)C(Cc1cc(Cl)sc1Cl)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C34H36Cl2N2O4S/c1-34(2,3)23-10-13-24(14-11-23)42-25-12-9-21-16-28(37-27(26(21)19-25)15-20-7-5-6-8-20)32(39)38-29(33(40)41-4)17-22-18-30(35)43-31(22)36/h9-14,16,18-20,29H,5-8,15,17H2,1-4H3,(H,38,39)
InChIKeyAAVXWAPJKKEARW-UHFFFAOYSA-N
XLogP8.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate?
The IUPAC name of methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate (CID 69413973) is methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate?
The canonical SMILES for methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate is COC(=O)C(Cc1cc(Cl)sc1Cl)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1.
What is the InChIKey of methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate?
The InChIKey is AAVXWAPJKKEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N2O4S/c1-34(2,3)23-10-13-24(14-11-23)42-25-12-9-21-16-28(37-27(26(21)19-25)15-20-7-5-6-8-20)32(39)38-29(33(40)41-4)17-22-18-30(35)43-31(22)36/h9-14,16,18-20,29H,5-8,15,17H2,1-4H3,(H,38,39).
What are the key properties of methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate?
methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate has a molecular weight of 639.65 g/mol, XLogP of 8.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate is sourced from PubChem (CID 69413973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).