(3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C20H33ClN4O2 — CID 120935274

IUPAC(3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCOC1CC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C12CCCCC2.Cl
InChIInChI=1S/C20H32N4O2.ClH/c1-3-26-18-9-17(20(18)7-5-4-6-8-20)23-19(25)16-12-21-11-15(16)14-10-22-24(2)13-14;/h10,13,15-18,21H,3-9,11-12H2,1-2H3,(H,23,25);1H/t15-,16+,17?,18?;/m1./s1
InChIKeyUTAJHTDCJRMFEQ-JJNPCHJMSA-N
MW396.96 g/mol
LogP2.39
Rot. Bonds5

About (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120935274) has the molecular formula C20H33ClN4O2 and a molecular weight of 396.96 g/mol. Its IUPAC name is (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120935274
Molecular FormulaC20H33ClN4O2
Molecular Weight396.96 g/mol
Exact Mass396.23
IUPAC Name(3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCOC1CC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C12CCCCC2.Cl
InChIInChI=1S/C20H32N4O2.ClH/c1-3-26-18-9-17(20(18)7-5-4-6-8-20)23-19(25)16-12-21-11-15(16)14-10-22-24(2)13-14;/h10,13,15-18,21H,3-9,11-12H2,1-2H3,(H,23,25);1H/t15-,16+,17?,18?;/m1./s1
InChIKeyUTAJHTDCJRMFEQ-JJNPCHJMSA-N
XLogP2.39
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 71980181
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933798
(3R,4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918491
(3R,4S)-N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936244
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-propylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 120937441
(3R,4S)-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120936257
(3R,4S)-N-(2-methylcyclopropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925495
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-(3-methylcyclobutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933475
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120935274) is (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CCOC1CC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C12CCCCC2.Cl.
What is the InChIKey of (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is UTAJHTDCJRMFEQ-JJNPCHJMSA-N. The full InChI is InChI=1S/C20H32N4O2.ClH/c1-3-26-18-9-17(20(18)7-5-4-6-8-20)23-19(25)16-12-21-11-15(16)14-10-22-24(2)13-14;/h10,13,15-18,21H,3-9,11-12H2,1-2H3,(H,23,25);1H/t15-,16+,17?,18?;/m1./s1.
What are the key properties of (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 396.96 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120935274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).