5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile

C23H28FN5O — CID 160536374

IUPAC5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)C[C@@H]2CCNC[C@@H]2F)CN(c2ccc(C#N)c3ncncc23)C1
InChIInChI=1S/C23H28FN5O/c1-15-6-16(7-19(30)8-17-4-5-26-11-21(17)24)13-29(12-15)22-3-2-18(9-25)23-20(22)10-27-14-28-23/h2-3,10,14-17,21,26H,4-8,11-13H2,1H3/t15-,16-,17-,21-/m0/s1
InChIKeyPKLRPDHDHDMCIH-IAGYGMIVSA-N
MW409.51 g/mol
LogP3.26
Rot. Bonds5

About 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile

5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile (PubChem CID 160536374) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile
PubChem CID160536374
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)C[C@@H]2CCNC[C@@H]2F)CN(c2ccc(C#N)c3ncncc23)C1
InChIInChI=1S/C23H28FN5O/c1-15-6-16(7-19(30)8-17-4-5-26-11-21(17)24)13-29(12-15)22-3-2-18(9-25)23-20(22)10-27-14-28-23/h2-3,10,14-17,21,26H,4-8,11-13H2,1H3/t15-,16-,17-,21-/m0/s1
InChIKeyPKLRPDHDHDMCIH-IAGYGMIVSA-N
XLogP3.26
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinazoline-8-carbonitrile
CID 129240771
8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
CID 160969535
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]piperidine-3-carboxamide
CID 121411624
5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441484
5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441485
8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
CID 161437203
5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 148902518
N-[[1-(8-cyanoquinazolin-5-yl)piperidin-4-yl]methyl]-2-(diethylamino)acetamide
CID 129240957
(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinazolin-5-yl]piperidin-3-amine
CID 129257507
(6R)-4-(8-cyanoquinazolin-5-yl)-6-methyl-N-(4-morpholin-4-ylcyclohexyl)morpholine-2-carboxamide
CID 146329170
2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]acetamide
CID 121411666
(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-fluoropyrrolidine-3-carboxylic acid
CID 162471317

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile (CID 160536374) is 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile is C[C@H]1C[C@@H](CC(=O)C[C@@H]2CCNC[C@@H]2F)CN(c2ccc(C#N)c3ncncc23)C1.
What is the InChIKey of 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile?
The InChIKey is PKLRPDHDHDMCIH-IAGYGMIVSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-15-6-16(7-19(30)8-17-4-5-26-11-21(17)24)13-29(12-15)22-3-2-18(9-25)23-20(22)10-27-14-28-23/h2-3,10,14-17,21,26H,4-8,11-13H2,1H3/t15-,16-,17-,21-/m0/s1.
What are the key properties of 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile?
5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile has a molecular weight of 409.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3-[3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-oxopropyl]-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile is sourced from PubChem (CID 160536374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).