2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide

C27H31N3O3 — CID 92637717

IUPAC2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
SMILESCOCc1ccc(C(=O)N2CC[C@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)cc1
InChIInChI=1S/C27H31N3O3/c1-18(2)15-28-26(31)23-14-25(29-24-7-5-4-6-22(23)24)21-12-13-30(16-21)27(32)20-10-8-19(9-11-20)17-33-3/h4-11,14,18,21H,12-13,15-17H2,1-3H3,(H,28,31)/t21-/m0/s1
InChIKeyVBNOHYAPRQXEBN-NRFANRHFSA-N
MW445.56 g/mol
LogP4.40
Rot. Bonds7

About 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide

2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide (PubChem CID 92637717) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
PubChem CID92637717
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
SMILESCOCc1ccc(C(=O)N2CC[C@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)cc1
InChIInChI=1S/C27H31N3O3/c1-18(2)15-28-26(31)23-14-25(29-24-7-5-4-6-22(23)24)21-12-13-30(16-21)27(32)20-10-8-19(9-11-20)17-33-3/h4-11,14,18,21H,12-13,15-17H2,1-3H3,(H,28,31)/t21-/m0/s1
InChIKeyVBNOHYAPRQXEBN-NRFANRHFSA-N
XLogP4.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-4-benzoylmorpholin-2-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 92638905
N-(2-methoxyethyl)-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92638776
2-[(3R)-1-[2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 92638758
N-(2-methoxyethyl)-2-[(3R)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92637916
N-(2-methoxyethyl)-2-[(3S)-1-(2-propan-2-ylpyrazole-3-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92639155
2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 110251414
N-(2-methylpropyl)-2-[(3R)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92639170
N-(2-hydroxyethyl)-2-[(3R)-1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92638858
2-[(2S)-4-[2-(methylamino)pyrimidine-5-carbonyl]morpholin-2-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 92638995
2-[(2R)-4-methylmorpholin-2-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 92638375
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 110251577
2-[(3R)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 92636941

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
The IUPAC name of 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide (CID 92637717) is 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide is COCc1ccc(C(=O)N2CC[C@H](c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)cc1.
What is the InChIKey of 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
The InChIKey is VBNOHYAPRQXEBN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18(2)15-28-26(31)23-14-25(29-24-7-5-4-6-22(23)24)21-12-13-30(16-21)27(32)20-10-8-19(9-11-20)17-33-3/h4-11,14,18,21H,12-13,15-17H2,1-3H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide?
2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 92637717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).