6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one

C27H31N3O3 — CID 139557879

IUPAC6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(C)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-4-15-22-24(29(2)21-13-9-6-10-14-21)25(31)23(26(32)28-22)27(33)30-17-16-20(18-30)19-11-7-5-8-12-19/h5-14,20H,3-4,15-18H2,1-2H3,(H2,28,31,32)/t20-/m0/s1
InChIKeyCULDJZYKJLBKTD-FQEVSTJZSA-N
MW445.56 g/mol
LogP4.82
Rot. Bonds7

About 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one

6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 139557879) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one
PubChem CID139557879
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(C)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-4-15-22-24(29(2)21-13-9-6-10-14-21)25(31)23(26(32)28-22)27(33)30-17-16-20(18-30)19-11-7-5-8-12-19/h5-14,20H,3-4,15-18H2,1-2H3,(H2,28,31,32)/t20-/m0/s1
InChIKeyCULDJZYKJLBKTD-FQEVSTJZSA-N
XLogP4.82
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one (CID 139557879) is 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(C)c1ccccc1.
What is the InChIKey of 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is CULDJZYKJLBKTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-4-15-22-24(29(2)21-13-9-6-10-14-21)25(31)23(26(32)28-22)27(33)30-17-16-20(18-30)19-11-7-5-8-12-19/h5-14,20H,3-4,15-18H2,1-2H3,(H2,28,31,32)/t20-/m0/s1.
What are the key properties of 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one?
6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 445.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-hydroxy-5-(N-methylanilino)-3-[(3R)-3-phenylpyrrolidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 139557879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).