N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C21H30N2O4 — CID 136535630

IUPACN-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)C3(C)CC4CCC3O4)C2)c1
InChIInChI=1S/C21H30N2O4/c1-21(11-16-4-5-19(21)27-16)20(24)22-12-14-6-7-23(13-14)15-8-17(25-2)10-18(9-15)26-3/h8-10,14,16,19H,4-7,11-13H2,1-3H3,(H,22,24)
InChIKeyJILLLGLYCMHPBB-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.60
Rot. Bonds6

About N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 136535630) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID136535630
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)C3(C)CC4CCC3O4)C2)c1
InChIInChI=1S/C21H30N2O4/c1-21(11-16-4-5-19(21)27-16)20(24)22-12-14-6-7-23(13-14)15-8-17(25-2)10-18(9-15)26-3/h8-10,14,16,19H,4-7,11-13H2,1-3H3,(H,22,24)
InChIKeyJILLLGLYCMHPBB-UHFFFAOYSA-N
XLogP2.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
CID 124847105
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120670556
5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
CID 122054293
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide;dihydrochloride
CID 119898772

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 136535630) is N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is COc1cc(OC)cc(N2CCC(CNC(=O)C3(C)CC4CCC3O4)C2)c1.
What is the InChIKey of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JILLLGLYCMHPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(11-16-4-5-19(21)27-16)20(24)22-12-14-6-7-23(13-14)15-8-17(25-2)10-18(9-15)26-3/h8-10,14,16,19H,4-7,11-13H2,1-3H3,(H,22,24).
What are the key properties of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 136535630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).