[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid

C19H17N3O3 — CID 66600490

IUPAC[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid
SMILESO=C(O)NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1
InChIInChI=1S/C19H17N3O3/c23-18(16(12-21-19(24)25)13-5-2-1-3-6-13)22-17-8-4-7-14-11-20-10-9-15(14)17/h1-11,16,21H,12H2,(H,22,23)(H,24,25)
InChIKeyWXKSBLLGPHIKQH-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.22
Rot. Bonds5

About [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid

[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid (PubChem CID 66600490) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid
PubChem CID66600490
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid
SMILESO=C(O)NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1
InChIInChI=1S/C19H17N3O3/c23-18(16(12-21-19(24)25)13-5-2-1-3-6-13)22-17-8-4-7-14-11-20-10-9-15(14)17/h1-11,16,21H,12H2,(H,22,23)(H,24,25)
InChIKeyWXKSBLLGPHIKQH-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
(2S)-2-amino-N-isoquinolin-5-yl-2-phenylacetamide
CID 104897242
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
(2R)-2-amino-N-isoquinolin-5-ylpentanamide
CID 107568420
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121
N-isoquinolin-5-yl-2-(propan-2-ylamino)acetamide
CID 54924139
2-amino-N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]acetamide
CID 54928661
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115

Frequently Asked Questions

What is the IUPAC name of [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid?
The IUPAC name of [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid (CID 66600490) is [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid.
What is the SMILES notation for [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid?
The canonical SMILES for [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid is O=C(O)NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1.
What is the InChIKey of [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid?
The InChIKey is WXKSBLLGPHIKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18(16(12-21-19(24)25)13-5-2-1-3-6-13)22-17-8-4-7-14-11-20-10-9-15(14)17/h1-11,16,21H,12H2,(H,22,23)(H,24,25).
What are the key properties of [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid?
[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid has a molecular weight of 335.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid is sourced from PubChem (CID 66600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).