2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one

C22H25N3O2 — CID 135119308

IUPAC2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CN3C[C@@H](Cc4ccncc4)[C@@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C22H25N3O2/c1-14-7-15(2)22-19(8-14)20(26)10-18(24-22)12-25-11-17(21(27)13-25)9-16-3-5-23-6-4-16/h3-8,10,17,21,27H,9,11-13H2,1-2H3,(H,24,26)/t17-,21+/m1/s1
InChIKeyMRUOIVLFSSELQB-UTKZUKDTSA-N
MW363.46 g/mol
LogP2.58
Rot. Bonds4

About 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one

2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one (PubChem CID 135119308) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
PubChem CID135119308
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CN3C[C@@H](Cc4ccncc4)[C@@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C22H25N3O2/c1-14-7-15(2)22-19(8-14)20(26)10-18(24-22)12-25-11-17(21(27)13-25)9-16-3-5-23-6-4-16/h3-8,10,17,21,27H,9,11-13H2,1-2H3,(H,24,26)/t17-,21+/m1/s1
InChIKeyMRUOIVLFSSELQB-UTKZUKDTSA-N
XLogP2.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one (CID 135119308) is 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one is Cc1cc(C)c2[nH]c(CN3C[C@@H](Cc4ccncc4)[C@@H](O)C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The InChIKey is MRUOIVLFSSELQB-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14-7-15(2)22-19(8-14)20(26)10-18(24-22)12-25-11-17(21(27)13-25)9-16-3-5-23-6-4-16/h3-8,10,17,21,27H,9,11-13H2,1-2H3,(H,24,26)/t17-,21+/m1/s1.
What are the key properties of 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one?
2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one has a molecular weight of 363.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 135119308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).