1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C27H30N4O2 — CID 92636312

IUPAC1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN1CCN(C(=O)c2cc([C@H]3CCN(C(=O)Cc4ccccc4)C3)nc3ccccc23)CC1
InChIInChI=1S/C27H30N4O2/c1-29-13-15-30(16-14-29)27(33)23-18-25(28-24-10-6-5-9-22(23)24)21-11-12-31(19-21)26(32)17-20-7-3-2-4-8-20/h2-10,18,21H,11-17,19H2,1H3/t21-/m0/s1
InChIKeyABIYGYNYSGVOGB-NRFANRHFSA-N
MW442.56 g/mol
LogP3.18
Rot. Bonds4

About 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone

1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 92636312) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID92636312
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN1CCN(C(=O)c2cc([C@H]3CCN(C(=O)Cc4ccccc4)C3)nc3ccccc23)CC1
InChIInChI=1S/C27H30N4O2/c1-29-13-15-30(16-14-29)27(33)23-18-25(28-24-10-6-5-9-22(23)24)21-11-12-31(19-21)26(32)17-20-7-3-2-4-8-20/h2-10,18,21H,11-17,19H2,1H3/t21-/m0/s1
InChIKeyABIYGYNYSGVOGB-NRFANRHFSA-N
XLogP3.18
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-propan-2-yloxyethanone
CID 110251561
(2-cyclopropylquinolin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78794847
[2-[(3R)-1-(1,5-dimethylpyrazole-4-carbonyl)pyrrolidin-3-yl]quinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 92638714
[2-[(3R)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-yl]quinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 92638584
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 110251578
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 110251577
2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 92636960
1-[3-[4-(morpholine-4-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 110251602
1-[(3R)-3-[4-(morpholine-4-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 92638688
2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636924
N,N-dimethyl-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636928
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 92636312) is 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN1CCN(C(=O)c2cc([C@H]3CCN(C(=O)Cc4ccccc4)C3)nc3ccccc23)CC1.
What is the InChIKey of 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ABIYGYNYSGVOGB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-29-13-15-30(16-14-29)27(33)23-18-25(28-24-10-6-5-9-22(23)24)21-11-12-31(19-21)26(32)17-20-7-3-2-4-8-20/h2-10,18,21H,11-17,19H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 442.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 92636312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).