6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid

C19H24ClN3O5 — CID 87120116

IUPAC6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid
SMILESCC(C)Oc1ccc2c(O)c(C(=O)NC(CCCCN)C(=O)O)nc(Cl)c2c1
InChIInChI=1S/C19H24ClN3O5/c1-10(2)28-11-6-7-12-13(9-11)17(20)23-15(16(12)24)18(25)22-14(19(26)27)5-3-4-8-21/h6-7,9-10,14,24H,3-5,8,21H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyFAEUXUGPGAVTCW-UHFFFAOYSA-N
MW409.87 g/mol
LogP2.69
Rot. Bonds9

About 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid

6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid (PubChem CID 87120116) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid
PubChem CID87120116
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Name6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid
SMILESCC(C)Oc1ccc2c(O)c(C(=O)NC(CCCCN)C(=O)O)nc(Cl)c2c1
InChIInChI=1S/C19H24ClN3O5/c1-10(2)28-11-6-7-12-13(9-11)17(20)23-15(16(12)24)18(25)22-14(19(26)27)5-3-4-8-21/h6-7,9-10,14,24H,3-5,8,21H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyFAEUXUGPGAVTCW-UHFFFAOYSA-N
XLogP2.69
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 87194417
N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide
CID 123197852
(2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate
CID 87678944
(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 87120171
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
CID 139676212
2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid
CID 87818039
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid
CID 87766775
(2S)-6-amino-2-(benzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride
CID 139676277
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid (CID 87120116) is 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid is CC(C)Oc1ccc2c(O)c(C(=O)NC(CCCCN)C(=O)O)nc(Cl)c2c1.
What is the InChIKey of 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid?
The InChIKey is FAEUXUGPGAVTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5/c1-10(2)28-11-6-7-12-13(9-11)17(20)23-15(16(12)24)18(25)22-14(19(26)27)5-3-4-8-21/h6-7,9-10,14,24H,3-5,8,21H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid?
6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid has a molecular weight of 409.87 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 87120116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).