(2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide

C18H19N3O2 — CID 25109881

IUPAC(2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCNC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CCN1
InChIInChI=1S/C18H19N3O2/c1-2-7-21-18(22)17-11-16(6-9-20-17)23-15-4-3-14-12-19-8-5-13(14)10-15/h1,3-5,8,10,12,16-17,20H,6-7,9,11H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyRBBCOMIWLWEGDD-IRXDYDNUSA-N
MW309.37 g/mol
LogP1.48
Rot. Bonds4

About (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide

(2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide (PubChem CID 25109881) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide
PubChem CID25109881
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCNC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CCN1
InChIInChI=1S/C18H19N3O2/c1-2-7-21-18(22)17-11-16(6-9-20-17)23-15-4-3-14-12-19-8-5-13(14)10-15/h1,3-5,8,10,12,16-17,20H,6-7,9,11H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyRBBCOMIWLWEGDD-IRXDYDNUSA-N
XLogP1.48
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide (CID 25109881) is (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide is C#CCNC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CCN1.
What is the InChIKey of (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide?
The InChIKey is RBBCOMIWLWEGDD-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-7-21-18(22)17-11-16(6-9-20-17)23-15-4-3-14-12-19-8-5-13(14)10-15/h1,3-5,8,10,12,16-17,20H,6-7,9,11H2,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide?
(2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide is sourced from PubChem (CID 25109881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).