1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one

C18H25N3O2 — CID 167975329

IUPAC1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one
SMILESNC[C@@H]1CCCN1C(=O)CCCN1C(=O)CCc2ccccc21
InChIInChI=1S/C18H25N3O2/c19-13-15-6-3-11-20(15)17(22)8-4-12-21-16-7-2-1-5-14(16)9-10-18(21)23/h1-2,5,7,15H,3-4,6,8-13,19H2/t15-/m0/s1
InChIKeyNASGODIKAVSTOL-HNNXBMFYSA-N
MW315.42 g/mol
LogP1.70
Rot. Bonds5

About 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one

1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one (PubChem CID 167975329) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one
PubChem CID167975329
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one
SMILESNC[C@@H]1CCCN1C(=O)CCCN1C(=O)CCc2ccccc21
InChIInChI=1S/C18H25N3O2/c19-13-15-6-3-11-20(15)17(22)8-4-12-21-16-7-2-1-5-14(16)9-10-18(21)23/h1-2,5,7,15H,3-4,6,8-13,19H2/t15-/m0/s1
InChIKeyNASGODIKAVSTOL-HNNXBMFYSA-N
XLogP1.70
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one (CID 167975329) is 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one is NC[C@@H]1CCCN1C(=O)CCCN1C(=O)CCc2ccccc21.
What is the InChIKey of 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one?
The InChIKey is NASGODIKAVSTOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-13-15-6-3-11-20(15)17(22)8-4-12-21-16-7-2-1-5-14(16)9-10-18(21)23/h1-2,5,7,15H,3-4,6,8-13,19H2/t15-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one?
1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one has a molecular weight of 315.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 167975329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).