4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one

C22H39N5O — CID 138517306

IUPAC4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1[C@@H]1CCCC(C2CC(=O)N(CC(C)C)C2)C1
InChIInChI=1S/C22H39N5O/c1-16(2)13-27-15-19(11-21(27)28)17-6-5-7-18(10-17)22-20(12-24-25-22)14-26(4)9-8-23-3/h12,16-19,23H,5-11,13-15H2,1-4H3,(H,24,25)/t17?,18-,19?/m1/s1
InChIKeyHDBYDKLKNXYMPL-JLAWEPINSA-N
MW389.59 g/mol
LogP2.84
Rot. Bonds9

About 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one

4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 138517306) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one
PubChem CID138517306
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1[C@@H]1CCCC(C2CC(=O)N(CC(C)C)C2)C1
InChIInChI=1S/C22H39N5O/c1-16(2)13-27-15-19(11-21(27)28)17-6-5-7-18(10-17)22-20(12-24-25-22)14-26(4)9-8-23-3/h12,16-19,23H,5-11,13-15H2,1-4H3,(H,24,25)/t17?,18-,19?/m1/s1
InChIKeyHDBYDKLKNXYMPL-JLAWEPINSA-N
XLogP2.84
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one (CID 138517306) is 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one is CNCCN(C)Cc1cn[nH]c1[C@@H]1CCCC(C2CC(=O)N(CC(C)C)C2)C1.
What is the InChIKey of 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is HDBYDKLKNXYMPL-JLAWEPINSA-N. The full InChI is InChI=1S/C22H39N5O/c1-16(2)13-27-15-19(11-21(27)28)17-6-5-7-18(10-17)22-20(12-24-25-22)14-26(4)9-8-23-3/h12,16-19,23H,5-11,13-15H2,1-4H3,(H,24,25)/t17?,18-,19?/m1/s1.
What are the key properties of 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one?
4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 389.59 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-1-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 138517306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).