(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H28N4O2 — CID 154563589

IUPAC(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCc2ccccn2)C[C@@H]2CC[C@H]1N2C(=O)CCc1cccnc1
InChIInChI=1S/C23H28N4O2/c1-2-23(22(29)26-16-18-7-3-4-13-25-18)14-19-9-10-20(23)27(19)21(28)11-8-17-6-5-12-24-15-17/h3-7,12-13,15,19-20H,2,8-11,14,16H2,1H3,(H,26,29)/t19-,20+,23+/m0/s1
InChIKeyPSJBEVVAZLSPTN-MIZPHKNDSA-N
MW392.50 g/mol
LogP2.89
Rot. Bonds7

About (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154563589) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154563589
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@]1(C(=O)NCc2ccccn2)C[C@@H]2CC[C@H]1N2C(=O)CCc1cccnc1
InChIInChI=1S/C23H28N4O2/c1-2-23(22(29)26-16-18-7-3-4-13-25-18)14-19-9-10-20(23)27(19)21(28)11-8-17-6-5-12-24-15-17/h3-7,12-13,15,19-20H,2,8-11,14,16H2,1H3,(H,26,29)/t19-,20+,23+/m0/s1
InChIKeyPSJBEVVAZLSPTN-MIZPHKNDSA-N
XLogP2.89
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169414735
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
15-ethyl-N-(pyridin-2-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 142853960
(1R,2R,4S)-N-(2,3-dihydro-1H-inden-2-yl)-2-ethyl-7-(pyrazine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154567511
(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169411270
1-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46411181
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
(1R,2R,4S)-2-ethyl-7-(pyrimidin-5-ylmethyl)-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 155506932
N-(pyridin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873982
1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110143639
1-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 51361852
1-[(2S,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 100847911

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 154563589) is (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@@]1(C(=O)NCc2ccccn2)C[C@@H]2CC[C@H]1N2C(=O)CCc1cccnc1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PSJBEVVAZLSPTN-MIZPHKNDSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-2-23(22(29)26-16-18-7-3-4-13-25-18)14-19-9-10-20(23)27(19)21(28)11-8-17-6-5-12-24-15-17/h3-7,12-13,15,19-20H,2,8-11,14,16H2,1H3,(H,26,29)/t19-,20+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154563589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).