N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

C27H30N4O4 — CID 41227380

IUPACN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(Cc2ccco2)c1C
InChIInChI=1S/C27H30N4O4/c1-18-19(2)31(16-21-6-4-11-33-21)27(22(18)15-28)29-26(32)17-30-10-3-7-23(30)20-8-9-24-25(14-20)35-13-5-12-34-24/h4,6,8-9,11,14,23H,3,5,7,10,12-13,16-17H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyRXKYMHOXKRCIML-QHCPKHFHSA-N
MW474.56 g/mol
LogP4.55
Rot. Bonds6

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (PubChem CID 41227380) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
PubChem CID41227380
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(Cc2ccco2)c1C
InChIInChI=1S/C27H30N4O4/c1-18-19(2)31(16-21-6-4-11-33-21)27(22(18)15-28)29-26(32)17-30-10-3-7-23(30)20-8-9-24-25(14-20)35-13-5-12-34-24/h4,6,8-9,11,14,23H,3,5,7,10,12-13,16-17H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyRXKYMHOXKRCIML-QHCPKHFHSA-N
XLogP4.55
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide with MolForge

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Related Compounds

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 17434814
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 16561600
N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 51172231
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 29163477
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
N-(2-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434897
N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403043
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (CID 41227380) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(Cc2ccco2)c1C.
What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is RXKYMHOXKRCIML-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18-19(2)31(16-21-6-4-11-33-21)27(22(18)15-28)29-26(32)17-30-10-3-7-23(30)20-8-9-24-25(14-20)35-13-5-12-34-24/h4,6,8-9,11,14,23H,3,5,7,10,12-13,16-17H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 474.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 41227380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).