(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C22H37N5O2 — CID 170510026

IUPAC(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNC(=O)CN1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCCn1ccc(C)n1)C2
InChIInChI=1S/C22H37N5O2/c1-5-23-20(28)15-27-18-6-7-19(27)22(14-18,10-8-16(2)3)21(29)24-11-13-26-12-9-17(4)25-26/h9,12,16,18-19H,5-8,10-11,13-15H2,1-4H3,(H,23,28)(H,24,29)/t18-,19+,22+/m1/s1
InChIKeySLUOQEFNHOERPW-DXIQSLLYSA-N
MW403.57 g/mol
LogP2.10
Rot. Bonds10

About (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170510026) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170510026
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNC(=O)CN1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCCn1ccc(C)n1)C2
InChIInChI=1S/C22H37N5O2/c1-5-23-20(28)15-27-18-6-7-19(27)22(14-18,10-8-16(2)3)21(29)24-11-13-26-12-9-17(4)25-26/h9,12,16,18-19H,5-8,10-11,13-15H2,1-4H3,(H,23,28)(H,24,29)/t18-,19+,22+/m1/s1
InChIKeySLUOQEFNHOERPW-DXIQSLLYSA-N
XLogP2.10
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

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Rel-(9AR,13AS)-1-[(1-methyl-1H-pyrazol-5-YL)carbonyl]tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
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Rel-(9AR,13AS)-1-[(1-ethyl-1H-pyrazol-5-YL)carbonyl]tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
CID 110201238
Rel-(9AR,13AS)-1-[(1-ethyl-1H-pyrazol-3-YL)carbonyl]tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
CID 110201239
(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201270
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CID 168935687
N-[1-(4,4-difluorocyclohexyl)-2-oxo-2-[[1-[(2-oxopyrrolidin-3-yl)methyl]pyrazol-4-yl]amino]ethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 169729817
(5S,9R)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98896769
(5S,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98896770
(5R,9R)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98896772
(5R,9S)-N-(3,3-difluorocyclobutyl)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonane-9-carboxamide
CID 98896774

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170510026) is (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is CCNC(=O)CN1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCCn1ccc(C)n1)C2.
What is the InChIKey of (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SLUOQEFNHOERPW-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-5-23-20(28)15-27-18-6-7-19(27)22(14-18,10-8-16(2)3)21(29)24-11-13-26-12-9-17(4)25-26/h9,12,16,18-19H,5-8,10-11,13-15H2,1-4H3,(H,23,28)(H,24,29)/t18-,19+,22+/m1/s1.
What are the key properties of (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170510026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).