(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide

C25H27N5O — CID 121411692

IUPAC(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide
SMILESC[C@H]1C[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C25H27N5O/c1-17-12-20(29-25(31)22(27)13-18-6-3-2-4-7-18)16-30(15-17)23-10-9-19(14-26)24-21(23)8-5-11-28-24/h2-11,17,20,22H,12-13,15-16,27H2,1H3,(H,29,31)/t17-,20+,22+/m0/s1
InChIKeySXCUBAMGHCAYRX-UCNVEGJOSA-N
MW413.53 g/mol
LogP3.01
Rot. Bonds5

About (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide

(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide (PubChem CID 121411692) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide
PubChem CID121411692
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide
SMILESC[C@H]1C[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C25H27N5O/c1-17-12-20(29-25(31)22(27)13-18-6-3-2-4-7-18)16-30(15-17)23-10-9-19(14-26)24-21(23)8-5-11-28-24/h2-11,17,20,22H,12-13,15-16,27H2,1H3,(H,29,31)/t17-,20+,22+/m0/s1
InChIKeySXCUBAMGHCAYRX-UCNVEGJOSA-N
XLogP3.01
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide (CID 121411692) is (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide is C[C@H]1C[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CN(c2ccc(C#N)c3ncccc23)C1.
What is the InChIKey of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide?
The InChIKey is SXCUBAMGHCAYRX-UCNVEGJOSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-12-20(29-25(31)22(27)13-18-6-3-2-4-7-18)16-30(15-17)23-10-9-19(14-26)24-21(23)8-5-11-28-24/h2-11,17,20,22H,12-13,15-16,27H2,1H3,(H,29,31)/t17-,20+,22+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide?
(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide has a molecular weight of 413.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 121411692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).