CID 159254937

C48H52B12N4O5 — CID 159254937

IUPAC—
SMILESN#CC1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)C1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)CCO1.[B].[B]B([B])B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/2C18H19NO2.C12H14N2O.B6.B5.B/c2*20-18(16-9-5-2-6-10-16)17-14-19(11-12-21-17)13-15-7-3-1-4-8-15;13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11;1-5(2)6(3)4;1-4-5(2)3;/h2*1-10,17H,11-14H2;1-5,12H,6-7,9-10H2;;;/t17-;;;;;/m0...../s1
InChIKeyZROZHFJMBCMKKT-VCPBINOTSA-N
MW894.71 g/mol
LogP2.38
Rot. Bonds12

About CID 159254937

CID 159254937 (PubChem CID 159254937) has the molecular formula C48H52B12N4O5 and a molecular weight of 894.71 g/mol.

Molecular Properties

Compound NameCID 159254937
PubChem CID159254937
Molecular FormulaC48H52B12N4O5
Molecular Weight894.71 g/mol
Exact Mass896.51
IUPAC Name—
SMILESN#CC1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)C1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)CCO1.[B].[B]B([B])B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/2C18H19NO2.C12H14N2O.B6.B5.B/c2*20-18(16-9-5-2-6-10-16)17-14-19(11-12-21-17)13-15-7-3-1-4-8-15;13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11;1-5(2)6(3)4;1-4-5(2)3;/h2*1-10,17H,11-14H2;1-5,12H,6-7,9-10H2;;;/t17-;;;;;/m0...../s1
InChIKeyZROZHFJMBCMKKT-VCPBINOTSA-N
XLogP2.38
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500894.71
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 159254937 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 157385252
[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 158902777
2-[4-[(2-cyanomorpholin-4-yl)methyl]phenyl]acetohydrazide
CID 105352027
4-(2-phenylethyl)morpholine-2-carbonitrile
CID 79674801
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009
3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 79674635
(2R)-4-benzyl-N-[(1R)-1-cyano-2-methylpropyl]morpholine-2-carboxamide
CID 97216021
4-benzyl-N-(4-cyano-1-methylpiperidin-4-yl)morpholine-2-carboxamide
CID 71874213
6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid
CID 106904230
4-(pyridin-2-ylmethyl)morpholine-2-carbonitrile
CID 78967411
2-[[(2S)-4-benzylmorpholine-2-carbonyl]-methylamino]acetic acid
CID 124589089
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550

Frequently Asked Questions

What is the IUPAC name of CID 159254937?
The IUPAC name of CID 159254937 (CID 159254937) is not available.
What is the SMILES notation for CID 159254937?
The canonical SMILES for CID 159254937 is N#CC1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)C1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)CCO1.[B].[B]B([B])B([B])[B].[B][B]B([B])[B].
What is the InChIKey of CID 159254937?
The InChIKey is ZROZHFJMBCMKKT-VCPBINOTSA-N. The full InChI is InChI=1S/2C18H19NO2.C12H14N2O.B6.B5.B/c2*20-18(16-9-5-2-6-10-16)17-14-19(11-12-21-17)13-15-7-3-1-4-8-15;13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11;1-5(2)6(3)4;1-4-5(2)3;/h2*1-10,17H,11-14H2;1-5,12H,6-7,9-10H2;;;/t17-;;;;;/m0...../s1.
What are the key properties of CID 159254937?
CID 159254937 has a molecular weight of 894.71 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159254937 is sourced from PubChem (CID 159254937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).