methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate

C30H36N2O5 — CID 19349974

IUPACmethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccc(NC(=O)CN2CCCC2)cc1)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C30H36N2O5/c1-35-27-16-13-23(19-28(27)37-26-7-3-4-8-26)24(20-30(34)36-2)12-9-22-10-14-25(15-11-22)31-29(33)21-32-17-5-6-18-32/h10-11,13-16,19,24,26H,3-8,17-18,20-21H2,1-2H3,(H,31,33)
InChIKeyXQPBLQMBZVPNLZ-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.75
Rot. Bonds9

About methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate

methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate (PubChem CID 19349974) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate
PubChem CID19349974
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namemethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate
SMILESCOC(=O)CC(C#Cc1ccc(NC(=O)CN2CCCC2)cc1)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C30H36N2O5/c1-35-27-16-13-23(19-28(27)37-26-7-3-4-8-26)24(20-30(34)36-2)12-9-22-10-14-25(15-11-22)31-29(33)21-32-17-5-6-18-32/h10-11,13-16,19,24,26H,3-8,17-18,20-21H2,1-2H3,(H,31,33)
InChIKeyXQPBLQMBZVPNLZ-UHFFFAOYSA-N
XLogP4.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-chloro-3-fluorophenyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)pent-4-ynoate
CID 19349946
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethyl-5-phenylpent-4-ynamide
CID 54555142
2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
CID 5092280
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
CID 54216808
methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
CID 24741046
N-(3,4-dimethoxyphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119920227
2-(4-aminopiperidin-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 79322239
3-(3-cyclopentyloxy-4-methoxyphenyl)-1-methoxyprop-2-yn-1-ol
CID 70230773
1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 16909656
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 55985016

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate?
The IUPAC name of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate (CID 19349974) is methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate.
What is the SMILES notation for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate?
The canonical SMILES for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate is COC(=O)CC(C#Cc1ccc(NC(=O)CN2CCCC2)cc1)c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate?
The InChIKey is XQPBLQMBZVPNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-35-27-16-13-23(19-28(27)37-26-7-3-4-8-26)24(20-30(34)36-2)12-9-22-10-14-25(15-11-22)31-29(33)21-32-17-5-6-18-32/h10-11,13-16,19,24,26H,3-8,17-18,20-21H2,1-2H3,(H,31,33).
What are the key properties of methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate?
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate has a molecular weight of 504.63 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]pent-4-ynoate is sourced from PubChem (CID 19349974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).