(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

C17H19N3O2 — CID 94636235

IUPAC(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C\c1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O2/c1-12-2-8-15(17(19)22)11-20(12)16(21)9-7-13-3-5-14(10-18)6-4-13/h3-7,9,12,15H,2,8,11H2,1H3,(H2,19,22)/b9-7-/t12-,15+/m1/s1
InChIKeyGDDSHZSRYMFGKT-WGMAJKPRSA-N
MW297.36 g/mol
LogP1.68
Rot. Bonds3

About (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 94636235) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
PubChem CID94636235
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C\c1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O2/c1-12-2-8-15(17(19)22)11-20(12)16(21)9-7-13-3-5-14(10-18)6-4-13/h3-7,9,12,15H,2,8,11H2,1H3,(H2,19,22)/b9-7-/t12-,15+/m1/s1
InChIKeyGDDSHZSRYMFGKT-WGMAJKPRSA-N
XLogP1.68
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 115343364
(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95581613
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636248
6-methyl-1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819179
(3R,6R)-6-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94197977
(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100841603
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 94636261
6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819173
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387
3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76910309

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (CID 94636235) is (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C\c1ccc(C#N)cc1.
What is the InChIKey of (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is GDDSHZSRYMFGKT-WGMAJKPRSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-2-8-15(17(19)22)11-20(12)16(21)9-7-13-3-5-14(10-18)6-4-13/h3-7,9,12,15H,2,8,11H2,1H3,(H2,19,22)/b9-7-/t12-,15+/m1/s1.
What are the key properties of (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 94636235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).