(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H22N2O3 — CID 164641594

IUPAC(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C([C@H]1C[C@H]2C=C[C@@H]1C2)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O3/c25-22(19-9-15-3-5-18(19)8-15)24(13-17-2-1-7-23-11-17)12-16-4-6-20-21(10-16)27-14-26-20/h1-7,10-11,15,18-19H,8-9,12-14H2/t15-,18+,19-/m0/s1
InChIKeyDDPUINPCFAAPMT-IPELMVKDSA-N
MW362.43 g/mol
LogP3.55
Rot. Bonds5

About (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 164641594) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID164641594
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C([C@H]1C[C@H]2C=C[C@@H]1C2)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O3/c25-22(19-9-15-3-5-18(19)8-15)24(13-17-2-1-7-23-11-17)12-16-4-6-20-21(10-16)27-14-26-20/h1-7,10-11,15,18-19H,8-9,12-14H2/t15-,18+,19-/m0/s1
InChIKeyDDPUINPCFAAPMT-IPELMVKDSA-N
XLogP3.55
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 ≤ 53.55
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
(1R,2S,4S)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98288464
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 18557460
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 43813641
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 3865537

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 164641594) is (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is DDPUINPCFAAPMT-IPELMVKDSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-22(19-9-15-3-5-18(19)8-15)24(13-17-2-1-7-23-11-17)12-16-4-6-20-21(10-16)27-14-26-20/h1-7,10-11,15,18-19H,8-9,12-14H2/t15-,18+,19-/m0/s1.
What are the key properties of (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 164641594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).