[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid

C19H17N3O3 — CID 123919878

IUPAC[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(CNC(=O)c1cccc2cnccc12)c1ccccc1
InChIInChI=1S/C19H17N3O3/c23-18(16-8-4-7-14-11-20-10-9-15(14)16)21-12-17(22-19(24)25)13-5-2-1-3-6-13/h1-11,17,22H,12H2,(H,21,23)(H,24,25)
InChIKeyBPVYJNXHUPOFIG-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.97
Rot. Bonds5

About [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid

[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid (PubChem CID 123919878) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
PubChem CID123919878
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(CNC(=O)c1cccc2cnccc12)c1ccccc1
InChIInChI=1S/C19H17N3O3/c23-18(16-8-4-7-14-11-20-10-9-15(14)16)21-12-17(22-19(24)25)13-5-2-1-3-6-13/h1-11,17,22H,12H2,(H,21,23)(H,24,25)
InChIKeyBPVYJNXHUPOFIG-UHFFFAOYSA-N
XLogP2.97
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid?
The IUPAC name of [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid (CID 123919878) is [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid.
What is the SMILES notation for [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid?
The canonical SMILES for [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid is O=C(O)NC(CNC(=O)c1cccc2cnccc12)c1ccccc1.
What is the InChIKey of [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid?
The InChIKey is BPVYJNXHUPOFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18(16-8-4-7-14-11-20-10-9-15(14)16)21-12-17(22-19(24)25)13-5-2-1-3-6-13/h1-11,17,22H,12H2,(H,21,23)(H,24,25).
What are the key properties of [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid?
[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid has a molecular weight of 335.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid is sourced from PubChem (CID 123919878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).