methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate

C37H48N2O4S — CID 68971188

IUPACmethyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate
SMILESC=C(C)c1ccc(CC(NC(=O)c2cc3ccc(OC4CCC(C(C)(C)C)CC4)cc3c(CC3CCCC3)n2)C(=O)OC)s1
InChIInChI=1S/C37H48N2O4S/c1-23(2)34-18-17-29(44-34)22-33(36(41)42-6)39-35(40)32-20-25-11-14-28(43-27-15-12-26(13-16-27)37(3,4)5)21-30(25)31(38-32)19-24-9-7-8-10-24/h11,14,17-18,20-21,24,26-27,33H,1,7-10,12-13,15-16,19,22H2,2-6H3,(H,39,40)
InChIKeyDCVSFUFMLFMHIM-UHFFFAOYSA-N
MW616.87 g/mol
LogP8.56
Rot. Bonds10

About methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate

methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate (PubChem CID 68971188) has the molecular formula C37H48N2O4S and a molecular weight of 616.87 g/mol. Its IUPAC name is methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate
PubChem CID68971188
Molecular FormulaC37H48N2O4S
Molecular Weight616.87 g/mol
Exact Mass616.33
IUPAC Namemethyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate
SMILESC=C(C)c1ccc(CC(NC(=O)c2cc3ccc(OC4CCC(C(C)(C)C)CC4)cc3c(CC3CCCC3)n2)C(=O)OC)s1
InChIInChI=1S/C37H48N2O4S/c1-23(2)34-18-17-29(44-34)22-33(36(41)42-6)39-35(40)32-20-25-11-14-28(43-27-15-12-26(13-16-27)37(3,4)5)21-30(25)31(38-32)19-24-9-7-8-10-24/h11,14,17-18,20-21,24,26-27,33H,1,7-10,12-13,15-16,19,22H2,2-6H3,(H,39,40)
InChIKeyDCVSFUFMLFMHIM-UHFFFAOYSA-N
XLogP8.56
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 58.56
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-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate?
The IUPAC name of methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate (CID 68971188) is methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate?
The canonical SMILES for methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate is C=C(C)c1ccc(CC(NC(=O)c2cc3ccc(OC4CCC(C(C)(C)C)CC4)cc3c(CC3CCCC3)n2)C(=O)OC)s1.
What is the InChIKey of methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate?
The InChIKey is DCVSFUFMLFMHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O4S/c1-23(2)34-18-17-29(44-34)22-33(36(41)42-6)39-35(40)32-20-25-11-14-28(43-27-15-12-26(13-16-27)37(3,4)5)21-30(25)31(38-32)19-24-9-7-8-10-24/h11,14,17-18,20-21,24,26-27,33H,1,7-10,12-13,15-16,19,22H2,2-6H3,(H,39,40).
What are the key properties of methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate?
methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate has a molecular weight of 616.87 g/mol, XLogP of 8.56, 10 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-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate is sourced from PubChem (CID 68971188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).