CID 162365651

C25H45B2N7O3 — CID 162365651

IUPAC—
SMILES[B]C([B])(NC1CCCC(C(=O)NC2CCOC3CCCCC23)C1)C1NNC(C2CCNCN2)N1CCO
InChIInChI=1S/C25H45B2N7O3/c26-25(27,24-33-32-22(34(24)11-12-35)20-8-10-28-15-29-20)31-17-5-3-4-16(14-17)23(36)30-19-9-13-37-21-7-2-1-6-18(19)21/h16-22,24,28-29,31-33,35H,1-15H2,(H,30,36)
InChIKeyZGJFGYDYQYXTIX-UHFFFAOYSA-N
MW513.31 g/mol
LogP-1.45
Rot. Bonds8

About CID 162365651

CID 162365651 (PubChem CID 162365651) has the molecular formula C25H45B2N7O3 and a molecular weight of 513.31 g/mol.

Molecular Properties

Compound NameCID 162365651
PubChem CID162365651
Molecular FormulaC25H45B2N7O3
Molecular Weight513.31 g/mol
Exact Mass513.38
IUPAC Name—
SMILES[B]C([B])(NC1CCCC(C(=O)NC2CCOC3CCCCC23)C1)C1NNC(C2CCNCN2)N1CCO
InChIInChI=1S/C25H45B2N7O3/c26-25(27,24-33-32-22(34(24)11-12-35)20-8-10-28-15-29-20)31-17-5-3-4-16(14-17)23(36)30-19-9-13-37-21-7-2-1-6-18(19)21/h16-22,24,28-29,31-33,35H,1-15H2,(H,30,36)
InChIKeyZGJFGYDYQYXTIX-UHFFFAOYSA-N
XLogP-1.45
TPSA121.95 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.31
LogP ≤ 5-1.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-7-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578975
N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578984
N-[(4S)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(3-chloropiperidin-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166579171
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578993
N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide
CID 166579033
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119345560
3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579204
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrrolidine-2-carboxamide
CID 119345577
3-[[2-amino-2-(5-amino-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl)ethyl]amino]-N-[(4R)-8-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]cyclohexane-1-carboxamide
CID 166579451
3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579360
N-[(4R)-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-4-yl]-3-[[5-(3-fluoropiperidin-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166579226
3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579188

Frequently Asked Questions

What is the IUPAC name of CID 162365651?
The IUPAC name of CID 162365651 (CID 162365651) is not available.
What is the SMILES notation for CID 162365651?
The canonical SMILES for CID 162365651 is [B]C([B])(NC1CCCC(C(=O)NC2CCOC3CCCCC23)C1)C1NNC(C2CCNCN2)N1CCO.
What is the InChIKey of CID 162365651?
The InChIKey is ZGJFGYDYQYXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45B2N7O3/c26-25(27,24-33-32-22(34(24)11-12-35)20-8-10-28-15-29-20)31-17-5-3-4-16(14-17)23(36)30-19-9-13-37-21-7-2-1-6-18(19)21/h16-22,24,28-29,31-33,35H,1-15H2,(H,30,36).
What are the key properties of CID 162365651?
CID 162365651 has a molecular weight of 513.31 g/mol, XLogP of -1.45, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162365651 is sourced from PubChem (CID 162365651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).