3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one

C17H21N3O4 — CID 128984837

IUPAC3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCn2cnc3ccccc3c2=O)C1
InChIInChI=1S/C17H21N3O4/c1-24-13-8-12(10-21)20(9-13)16(22)6-7-19-11-18-15-5-3-2-4-14(15)17(19)23/h2-5,11-13,21H,6-10H2,1H3/t12-,13+/m0/s1
InChIKeyCKVFVHOPIGPNRJ-QWHCGFSZSA-N
MW331.37 g/mol
LogP0.39
Rot. Bonds5

About 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 128984837) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID128984837
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCn2cnc3ccccc3c2=O)C1
InChIInChI=1S/C17H21N3O4/c1-24-13-8-12(10-21)20(9-13)16(22)6-7-19-11-18-15-5-3-2-4-14(15)17(19)23/h2-5,11-13,21H,6-10H2,1H3/t12-,13+/m0/s1
InChIKeyCKVFVHOPIGPNRJ-QWHCGFSZSA-N
XLogP0.39
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one with MolForge

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Related Compounds

3-[3-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128983150
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 99984230
(2S,4S)-4-methoxy-1-[2-(4-oxoquinazolin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 128982167
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
[(1R,2R)-2-methoxycyclopentyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 96523727
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
CID 129373882
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124698567
3-[3-oxo-3-[(3R)-3-propylmorpholin-4-yl]propyl]quinazolin-4-one
CID 95209616
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
methyl 3-oxo-5-(4-oxoquinazolin-3-yl)pentanoate
CID 46949976

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 128984837) is 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one is CO[C@@H]1C[C@@H](CO)N(C(=O)CCn2cnc3ccccc3c2=O)C1.
What is the InChIKey of 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is CKVFVHOPIGPNRJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-24-13-8-12(10-21)20(9-13)16(22)6-7-19-11-18-15-5-3-2-4-14(15)17(19)23/h2-5,11-13,21H,6-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 331.37 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 128984837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).