(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide

C17H21N3O3 — CID 143705555

IUPAC(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide
SMILESO=C(NCCCO)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CN1
InChIInChI=1S/C17H21N3O3/c21-7-1-5-19-17(22)16-9-15(11-20-16)23-14-3-2-13-10-18-6-4-12(13)8-14/h2-4,6,8,10,15-16,20-21H,1,5,7,9,11H2,(H,19,22)/t15-,16+/m1/s1
InChIKeyFLAHDECOKRPSDQ-CVEARBPZSA-N
MW315.37 g/mol
LogP0.84
Rot. Bonds6

About (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide

(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide (PubChem CID 143705555) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide
PubChem CID143705555
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide
SMILESO=C(NCCCO)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CN1
InChIInChI=1S/C17H21N3O3/c21-7-1-5-19-17(22)16-9-15(11-20-16)23-14-3-2-13-10-18-6-4-12(13)8-14/h2-4,6,8,10,15-16,20-21H,1,5,7,9,11H2,(H,19,22)/t15-,16+/m1/s1
InChIKeyFLAHDECOKRPSDQ-CVEARBPZSA-N
XLogP0.84
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide (CID 143705555) is (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide is O=C(NCCCO)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CN1.
What is the InChIKey of (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide?
The InChIKey is FLAHDECOKRPSDQ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-7-1-5-19-17(22)16-9-15(11-20-16)23-14-3-2-13-10-18-6-4-12(13)8-14/h2-4,6,8,10,15-16,20-21H,1,5,7,9,11H2,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide?
(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143705555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).