N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

C27H28N2O7 — CID 652350

IUPACN-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H28N2O7/c1-32-20-11-9-17(14-23(20)33-2)25(26(30)28-18-6-3-4-7-18)29(27(31)22-8-5-13-34-22)19-10-12-21-24(15-19)36-16-35-21/h5,8-15,18,25H,3-4,6-7,16H2,1-2H3,(H,28,30)
InChIKeyYIEFNWNNLORRNA-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.47
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 652350) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
PubChem CID652350
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H28N2O7/c1-32-20-11-9-17(14-23(20)33-2)25(26(30)28-18-6-3-4-7-18)29(27(31)22-8-5-13-34-22)19-10-12-21-24(15-19)36-16-35-21/h5,8-15,18,25H,3-4,6-7,16H2,1-2H3,(H,28,30)
InChIKeyYIEFNWNNLORRNA-UHFFFAOYSA-N
XLogP4.47
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (CID 652350) is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is YIEFNWNNLORRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-32-20-11-9-17(14-23(20)33-2)25(26(30)28-18-6-3-4-7-18)29(27(31)22-8-5-13-34-22)19-10-12-21-24(15-19)36-16-35-21/h5,8-15,18,25H,3-4,6-7,16H2,1-2H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 652350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).