[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate

C27H24N4O6 — CID 177379971

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H24N4O6/c28-14-25(26(32)30-24-10-9-23-15-29-12-11-22(23)13-24)20-5-1-18(2-6-20)16-36-27(33)21-7-3-19(4-8-21)17-37-31(34)35/h1-13,15,25H,14,16-17,28H2,(H,30,32)
InChIKeyJKLZPEFCFKLVKA-UHFFFAOYSA-N
MW500.51 g/mol
LogP3.98
Rot. Bonds10

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate (PubChem CID 177379971) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
PubChem CID177379971
Molecular FormulaC27H24N4O6
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H24N4O6/c28-14-25(26(32)30-24-10-9-23-15-29-12-11-22(23)13-24)20-5-1-18(2-6-20)16-36-27(33)21-7-3-19(4-8-21)17-37-31(34)35/h1-13,15,25H,14,16-17,28H2,(H,30,32)
InChIKeyJKLZPEFCFKLVKA-UHFFFAOYSA-N
XLogP3.98
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate with MolForge

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Related Compounds

(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
CID 166791622
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
CID 159006594
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate (CID 177379971) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate?
The InChIKey is JKLZPEFCFKLVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6/c28-14-25(26(32)30-24-10-9-23-15-29-12-11-22(23)13-24)20-5-1-18(2-6-20)16-36-27(33)21-7-3-19(4-8-21)17-37-31(34)35/h1-13,15,25H,14,16-17,28H2,(H,30,32).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate has a molecular weight of 500.51 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 177379971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).