8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H22ClN3O2 — CID 128688876

IUPAC8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCOC(c2cccnc2)C1)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C20H22ClN3O2/c21-18-5-1-3-14-6-9-24(13-17(14)18)20(25)23-16-7-10-26-19(11-16)15-4-2-8-22-12-15/h1-5,8,12,16,19H,6-7,9-11,13H2,(H,23,25)
InChIKeyDNEQARPYPQEKCR-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.72
Rot. Bonds2

About 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 128688876) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID128688876
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCOC(c2cccnc2)C1)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C20H22ClN3O2/c21-18-5-1-3-14-6-9-24(13-17(14)18)20(25)23-16-7-10-26-19(11-16)15-4-2-8-22-12-15/h1-5,8,12,16,19H,6-7,9-11,13H2,(H,23,25)
InChIKeyDNEQARPYPQEKCR-UHFFFAOYSA-N
XLogP3.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 128688876) is 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CCOC(c2cccnc2)C1)N1CCc2cccc(Cl)c2C1.
What is the InChIKey of 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DNEQARPYPQEKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-18-5-1-3-14-6-9-24(13-17(14)18)20(25)23-16-7-10-26-19(11-16)15-4-2-8-22-12-15/h1-5,8,12,16,19H,6-7,9-11,13H2,(H,23,25).
What are the key properties of 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 371.87 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2-pyridin-3-yloxan-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 128688876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).