(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C22H36N4O2 — CID 129338635

IUPAC(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CN[C@H]2[C@@H]3CCCC[C@@H]3C2(C)C)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H36N4O2/c1-22(2)18-8-6-5-7-17(18)21(22)23-12-15-11-19(27)26(9-10-28-4)20(15)16-13-24-25(3)14-16/h13-15,17-18,20-21,23H,5-12H2,1-4H3/t15-,17+,18-,20+,21-/m0/s1
InChIKeyURYFRDNELPUNIR-SBPISWGASA-N
MW388.56 g/mol
LogP2.76
Rot. Bonds7

About (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129338635) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129338635
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CN[C@H]2[C@@H]3CCCC[C@@H]3C2(C)C)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H36N4O2/c1-22(2)18-8-6-5-7-17(18)21(22)23-12-15-11-19(27)26(9-10-28-4)20(15)16-13-24-25(3)14-16/h13-15,17-18,20-21,23H,5-12H2,1-4H3/t15-,17+,18-,20+,21-/m0/s1
InChIKeyURYFRDNELPUNIR-SBPISWGASA-N
XLogP2.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one with MolForge

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Related Compounds

(4S,5R)-4-[[[(1S,6R,7R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129338636
(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 129335154
(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(3-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128967265
(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 100763551
(4R,5S)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one
CID 138033696
6-[[(2R,3S)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyrazine-2-carboxamide
CID 128990875
(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one
CID 129005063
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 128994607
N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 167945757
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide
CID 166423328
4-(aminomethyl)-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 122360290
2-methoxy-N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 167756958

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129338635) is (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is COCCN1C(=O)C[C@@H](CN[C@H]2[C@@H]3CCCC[C@@H]3C2(C)C)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is URYFRDNELPUNIR-SBPISWGASA-N. The full InChI is InChI=1S/C22H36N4O2/c1-22(2)18-8-6-5-7-17(18)21(22)23-12-15-11-19(27)26(9-10-28-4)20(15)16-13-24-25(3)14-16/h13-15,17-18,20-21,23H,5-12H2,1-4H3/t15-,17+,18-,20+,21-/m0/s1.
What are the key properties of (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 388.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[[(1S,6R,7S)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129338635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).