CID 159880774

C61H67BN8O7 — CID 159880774

IUPAC—
SMILESN/C(=N\Cc1cccc(NC(=O)C(Cc2ccccc2)c2ccccc2)c1)NC(=O)NCC1CCCO1.[B]C(=O)N/C(CC(=O)CCC1CCCO1)=N/Cc1cccc(NC(=O)C(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H34BN3O4.C29H33N5O3/c33-32(39)36-30(21-27(37)16-17-28-15-8-18-40-28)34-22-24-11-7-14-26(19-24)35-31(38)29(25-12-5-2-6-13-25)20-23-9-3-1-4-10-23;30-28(34-29(36)32-20-25-15-8-16-37-25)31-19-22-11-7-14-24(17-22)33-27(35)26(23-12-5-2-6-13-23)18-21-9-3-1-4-10-21/h1-7,9-14,19,28-29H,8,15-18,20-22H2,(H,35,38)(H,34,36,39);1-7,9-14,17,25-26H,8,15-16,18-20H2,(H,33,35)(H4,30,31,32,34,36)
InChIKeyPCUPKXNTDNITLY-UHFFFAOYSA-N
MW1035.07 g/mol
LogP9.29
Rot. Bonds21

About CID 159880774

CID 159880774 (PubChem CID 159880774) has the molecular formula C61H67BN8O7 and a molecular weight of 1035.07 g/mol.

Molecular Properties

Compound NameCID 159880774
PubChem CID159880774
Molecular FormulaC61H67BN8O7
Molecular Weight1035.07 g/mol
Exact Mass1034.52
IUPAC Name—
SMILESN/C(=N\Cc1cccc(NC(=O)C(Cc2ccccc2)c2ccccc2)c1)NC(=O)NCC1CCCO1.[B]C(=O)N/C(CC(=O)CCC1CCCO1)=N/Cc1cccc(NC(=O)C(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H34BN3O4.C29H33N5O3/c33-32(39)36-30(21-27(37)16-17-28-15-8-18-40-28)34-22-24-11-7-14-26(19-24)35-31(38)29(25-12-5-2-6-13-25)20-23-9-3-1-4-10-23;30-28(34-29(36)32-20-25-15-8-16-37-25)31-19-22-11-7-14-24(17-22)33-27(35)26(23-12-5-2-6-13-23)18-21-9-3-1-4-10-21/h1-7,9-14,19,28-29H,8,15-18,20-22H2,(H,35,38)(H,34,36,39);1-7,9-14,17,25-26H,8,15-16,18-20H2,(H,33,35)(H4,30,31,32,34,36)
InChIKeyPCUPKXNTDNITLY-UHFFFAOYSA-N
XLogP9.29
TPSA214.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.07
LogP ≤ 59.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide
CID 20755712
3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111082910
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590
N-(oxolan-2-ylmethyl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110407872
(2R)-2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-N-phenylpropanamide
CID 95767130
1-(oxolan-2-ylmethyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 20974342
N-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide
CID 20755803
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082933
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 61341839
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111083043
1-amino-5-(oxolan-2-yl)-2-phenylpentan-3-one
CID 116567022
3-amino-3-hydroxyimino-N-(oxolan-2-ylmethyl)-2-phenylpropanamide
CID 76975426

Frequently Asked Questions

What is the IUPAC name of CID 159880774?
The IUPAC name of CID 159880774 (CID 159880774) is not available.
What is the SMILES notation for CID 159880774?
The canonical SMILES for CID 159880774 is N/C(=N\Cc1cccc(NC(=O)C(Cc2ccccc2)c2ccccc2)c1)NC(=O)NCC1CCCO1.[B]C(=O)N/C(CC(=O)CCC1CCCO1)=N/Cc1cccc(NC(=O)C(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of CID 159880774?
The InChIKey is PCUPKXNTDNITLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BN3O4.C29H33N5O3/c33-32(39)36-30(21-27(37)16-17-28-15-8-18-40-28)34-22-24-11-7-14-26(19-24)35-31(38)29(25-12-5-2-6-13-25)20-23-9-3-1-4-10-23;30-28(34-29(36)32-20-25-15-8-16-37-25)31-19-22-11-7-14-24(17-22)33-27(35)26(23-12-5-2-6-13-23)18-21-9-3-1-4-10-21/h1-7,9-14,19,28-29H,8,15-18,20-22H2,(H,35,38)(H,34,36,39);1-7,9-14,17,25-26H,8,15-16,18-20H2,(H,33,35)(H4,30,31,32,34,36).
What are the key properties of CID 159880774?
CID 159880774 has a molecular weight of 1035.07 g/mol, XLogP of 9.29, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159880774 is sourced from PubChem (CID 159880774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).