CID 155582872

C26H38BN4O2U- — CID 155582872

IUPAC—
SMILESCC.Cc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1OCCCN.[B]C.[CH3-].[U]
InChIInChI=1S/C22H26N4O2.C2H6.CH3B.CH3.U/c1-15-11-17(4-6-21(15)28-10-2-8-23)20(13-24)22(27)26-19-5-3-18-14-25-9-7-16(18)12-19;2*1-2;;/h3-7,9,11-12,14,20H,2,8,10,13,23-24H2,1H3,(H,26,27);1-2H3;1H3;1H3;/q;;;-1;
InChIKeyYCJXGLHQHNXJDJ-UHFFFAOYSA-N
MW687.46 g/mol
LogP4.63
Rot. Bonds8

About CID 155582872

CID 155582872 (PubChem CID 155582872) has the molecular formula C26H38BN4O2U- and a molecular weight of 687.46 g/mol.

Molecular Properties

Compound NameCID 155582872
PubChem CID155582872
Molecular FormulaC26H38BN4O2U-
Molecular Weight687.46 g/mol
Exact Mass687.36
IUPAC Name—
SMILESCC.Cc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1OCCCN.[B]C.[CH3-].[U]
InChIInChI=1S/C22H26N4O2.C2H6.CH3B.CH3.U/c1-15-11-17(4-6-21(15)28-10-2-8-23)20(13-24)22(27)26-19-5-3-18-14-25-9-7-16(18)12-19;2*1-2;;/h3-7,9,11-12,14,20H,2,8,10,13,23-24H2,1H3,(H,26,27);1-2H3;1H3;1H3;/q;;;-1;
InChIKeyYCJXGLHQHNXJDJ-UHFFFAOYSA-N
XLogP4.63
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.46
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
3-amino-2-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
CID 174027469
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767

Frequently Asked Questions

What is the IUPAC name of CID 155582872?
The IUPAC name of CID 155582872 (CID 155582872) is not available.
What is the SMILES notation for CID 155582872?
The canonical SMILES for CID 155582872 is CC.Cc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1OCCCN.[B]C.[CH3-].[U].
What is the InChIKey of CID 155582872?
The InChIKey is YCJXGLHQHNXJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.C2H6.CH3B.CH3.U/c1-15-11-17(4-6-21(15)28-10-2-8-23)20(13-24)22(27)26-19-5-3-18-14-25-9-7-16(18)12-19;2*1-2;;/h3-7,9,11-12,14,20H,2,8,10,13,23-24H2,1H3,(H,26,27);1-2H3;1H3;1H3;/q;;;-1;.
What are the key properties of CID 155582872?
CID 155582872 has a molecular weight of 687.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155582872 is sourced from PubChem (CID 155582872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).