3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

C17H22N4O2 — CID 124698567

IUPAC3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESNC[C@@H]1CCCCN1C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C17H22N4O2/c18-11-13-5-3-4-9-21(13)16(22)8-10-20-12-19-15-7-2-1-6-14(15)17(20)23/h1-2,6-7,12-13H,3-5,8-11,18H2/t13-/m0/s1
InChIKeyLJLSVLSJKRXQHJ-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.13
Rot. Bonds4

About 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 124698567) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID124698567
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESNC[C@@H]1CCCCN1C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C17H22N4O2/c18-11-13-5-3-4-9-21(13)16(22)8-10-20-12-19-15-7-2-1-6-14(15)17(20)23/h1-2,6-7,12-13H,3-5,8-11,18H2/t13-/m0/s1
InChIKeyLJLSVLSJKRXQHJ-ZDUSSCGKSA-N
XLogP1.13
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[[1-[3-(4-oxoquinazolin-3-yl)propanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579742
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
3-[3-[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124692808
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 42893868
3-[3-oxo-3-[(3R)-3-propylmorpholin-4-yl]propyl]quinazolin-4-one
CID 95209616
3-[2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 70771844
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 47017268
3-[2-[(2S)-1-propan-2-ylpiperidin-2-yl]ethyl]quinazolin-4-one
CID 39805457
3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 124698567) is 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is NC[C@@H]1CCCCN1C(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is LJLSVLSJKRXQHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c18-11-13-5-3-4-9-21(13)16(22)8-10-20-12-19-15-7-2-1-6-14(15)17(20)23/h1-2,6-7,12-13H,3-5,8-11,18H2/t13-/m0/s1.
What are the key properties of 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 314.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 124698567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).