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

C20H25N5O — CID 121411574

IUPAC3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide
SMILESCC(N)CC(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C20H25N5O/c1-13-8-16(24-19(26)9-14(2)22)12-25(11-13)18-6-5-15(10-21)20-17(18)4-3-7-23-20/h3-7,13-14,16H,8-9,11-12,22H2,1-2H3,(H,24,26)/t13-,14?,16+/m0/s1
InChIKeyNRQDUIUHNZFHAQ-XWDNMSNZSA-N
MW351.45 g/mol
LogP2.17
Rot. Bonds4

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

3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide (PubChem CID 121411574) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide.

Molecular Properties

Compound Name3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide
PubChem CID121411574
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide
SMILESCC(N)CC(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C20H25N5O/c1-13-8-16(24-19(26)9-14(2)22)12-25(11-13)18-6-5-15(10-21)20-17(18)4-3-7-23-20/h3-7,13-14,16H,8-9,11-12,22H2,1-2H3,(H,24,26)/t13-,14?,16+/m0/s1
InChIKeyNRQDUIUHNZFHAQ-XWDNMSNZSA-N
XLogP2.17
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide?
The IUPAC name of 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide (CID 121411574) is 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide.
What is the SMILES notation for 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide?
The canonical SMILES for 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide is CC(N)CC(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3ncccc23)C1.
What is the InChIKey of 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide?
The InChIKey is NRQDUIUHNZFHAQ-XWDNMSNZSA-N. The full InChI is InChI=1S/C20H25N5O/c1-13-8-16(24-19(26)9-14(2)22)12-25(11-13)18-6-5-15(10-21)20-17(18)4-3-7-23-20/h3-7,13-14,16H,8-9,11-12,22H2,1-2H3,(H,24,26)/t13-,14?,16+/m0/s1.
What are the key properties of 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide?
3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide has a molecular weight of 351.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide is sourced from PubChem (CID 121411574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).