7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C23H30ClN3O3S — CID 98494413

IUPAC7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)C1
InChIInChI=1S/C23H30ClN3O3S/c1-14-9-15(2)12-26(11-14)21(28)16(3)31-23-25-20-10-17(24)6-7-19(20)22(29)27(23)13-18-5-4-8-30-18/h6-7,10,14-16,18H,4-5,8-9,11-13H2,1-3H3/t14-,15+,16-,18-/m0/s1
InChIKeyQBDULLSPCDIQCD-DFGXFYAUSA-N
MW464.03 g/mol
LogP4.21
Rot. Bonds5

About 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 98494413) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID98494413
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)C1
InChIInChI=1S/C23H30ClN3O3S/c1-14-9-15(2)12-26(11-14)21(28)16(3)31-23-25-20-10-17(24)6-7-19(20)22(29)27(23)13-18-5-4-8-30-18/h6-7,10,14-16,18H,4-5,8-9,11-13H2,1-3H3/t14-,15+,16-,18-/m0/s1
InChIKeyQBDULLSPCDIQCD-DFGXFYAUSA-N
XLogP4.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40744913
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
(2R)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7739417
(2S)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7739408
(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7739407
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanenitrile
CID 7739412
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 98491991
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
(2S)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 40960720
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4828340
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4828310

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 98494413) is 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is C[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)C1.
What is the InChIKey of 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is QBDULLSPCDIQCD-DFGXFYAUSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-14-9-15(2)12-26(11-14)21(28)16(3)31-23-25-20-10-17(24)6-7-19(20)22(29)27(23)13-18-5-4-8-30-18/h6-7,10,14-16,18H,4-5,8-9,11-13H2,1-3H3/t14-,15+,16-,18-/m0/s1.
What are the key properties of 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 464.03 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 98494413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).