CID 158977644

C50H55BN6NaO11 — CID 158977644

IUPAC—
SMILESC=O.CC(=O)OOC(C)=O.CN(CCc1ccc(Oc2ccc(C(N)=O)cn2)cc1)Cc1ccccc1.NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H23N3O2.C21H21N3O2.C4H6O4.C2H3BO2.CH2O.Na/c1-25(16-18-5-3-2-4-6-18)14-13-17-7-10-20(11-8-17)27-21-12-9-19(15-24-21)22(23)26;22-21(25)18-8-11-20(24-15-18)26-19-9-6-16(7-10-19)12-13-23-14-17-4-2-1-3-5-17;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h2-12,15H,13-14,16H2,1H3,(H2,23,26);1-11,15,23H,12-14H2,(H2,22,25);1-2H3;1H3;1H2;/q;;;-1;;+1
InChIKeyNPYBRVALRCRPCC-UHFFFAOYSA-N
MW949.82 g/mol
LogP3.43
Rot. Bonds16

About CID 158977644

CID 158977644 (PubChem CID 158977644) has the molecular formula C50H55BN6NaO11 and a molecular weight of 949.82 g/mol.

Molecular Properties

Compound NameCID 158977644
PubChem CID158977644
Molecular FormulaC50H55BN6NaO11
Molecular Weight949.82 g/mol
Exact Mass949.39
IUPAC Name—
SMILESC=O.CC(=O)OOC(C)=O.CN(CCc1ccc(Oc2ccc(C(N)=O)cn2)cc1)Cc1ccccc1.NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H23N3O2.C21H21N3O2.C4H6O4.C2H3BO2.CH2O.Na/c1-25(16-18-5-3-2-4-6-18)14-13-17-7-10-20(11-8-17)27-21-12-9-19(15-24-21)22(23)26;22-21(25)18-8-11-20(24-15-18)26-19-9-6-16(7-10-19)12-13-23-14-17-4-2-1-3-5-17;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h2-12,15H,13-14,16H2,1H3,(H2,23,26);1-11,15,23H,12-14H2,(H2,22,25);1-2H3;1H3;1H2;/q;;;-1;;+1
InChIKeyNPYBRVALRCRPCC-UHFFFAOYSA-N
XLogP3.43
TPSA241.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.82
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-(2-phenylethylamino)propyl]phenoxy]pyridine-3-carboxamide
CID 68748065
6-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68752063
6-[4-[2-methyl-2-(2-phenylethylamino)propyl]phenoxy]pyridine-3-carboxamide
CID 68746672
6-[4-[[(4-methoxyphenyl)methylamino]methyl]phenoxy]pyridine-3-carboxamide
CID 68745018
6-[4-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68745220
6-[4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68746496
6-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68746071
6-[4-[1-(benzylamino)-2-methylpropan-2-yl]phenoxy]pyridine-3-carboxamide
CID 59729915
6-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 59730004
6-[4-[2-[cyclohex-3-en-1-ylmethyl(methyl)amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68750318
6-(4-ethylphenoxy)pyridine-3-carboxamide
CID 91553748
ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
CID 161325943

Frequently Asked Questions

What is the IUPAC name of CID 158977644?
The IUPAC name of CID 158977644 (CID 158977644) is not available.
What is the SMILES notation for CID 158977644?
The canonical SMILES for CID 158977644 is C=O.CC(=O)OOC(C)=O.CN(CCc1ccc(Oc2ccc(C(N)=O)cn2)cc1)Cc1ccccc1.NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158977644?
The InChIKey is NPYBRVALRCRPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C21H21N3O2.C4H6O4.C2H3BO2.CH2O.Na/c1-25(16-18-5-3-2-4-6-18)14-13-17-7-10-20(11-8-17)27-21-12-9-19(15-24-21)22(23)26;22-21(25)18-8-11-20(24-15-18)26-19-9-6-16(7-10-19)12-13-23-14-17-4-2-1-3-5-17;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h2-12,15H,13-14,16H2,1H3,(H2,23,26);1-11,15,23H,12-14H2,(H2,22,25);1-2H3;1H3;1H2;/q;;;-1;;+1.
What are the key properties of CID 158977644?
CID 158977644 has a molecular weight of 949.82 g/mol, XLogP of 3.43, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158977644 is sourced from PubChem (CID 158977644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).