N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C22H22N2O3 — CID 18557460

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)C[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C22H22N2O3/c25-22(18-5-6-20-21(10-18)27-14-26-20)24(12-16-2-1-7-23-11-16)13-19-9-15-3-4-17(19)8-15/h1-7,10-11,15,17,19H,8-9,12-14H2/t15-,17-,19-/m0/s1
InChIKeyOODZXDWGDRVTRK-IEZWGBDMSA-N
MW362.43 g/mol
LogP3.66
Rot. Bonds5

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 18557460) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID18557460
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)C[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C22H22N2O3/c25-22(18-5-6-20-21(10-18)27-14-26-20)24(12-16-2-1-7-23-11-16)13-19-9-15-3-4-17(19)8-15/h1-7,10-11,15,17,19H,8-9,12-14H2/t15-,17-,19-/m0/s1
InChIKeyOODZXDWGDRVTRK-IEZWGBDMSA-N
XLogP3.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11921808
(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 164641594
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 11921659
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)isoquinoline-1-carboxamide
CID 11921666
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-cyclohexyl-N-(pyridin-3-ylmethyl)acetamide
CID 18557463
N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110360634
N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24731200
(1R,2S,4S)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98288464
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
4-(dimethylamino)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 91833864
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 18557460) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)C[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is OODZXDWGDRVTRK-IEZWGBDMSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-22(18-5-6-20-21(10-18)27-14-26-20)24(12-16-2-1-7-23-11-16)13-19-9-15-3-4-17(19)8-15/h1-7,10-11,15,17,19H,8-9,12-14H2/t15-,17-,19-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18557460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).