CID 170754659

C49H49B3N8O6 — CID 170754659

IUPAC—
SMILESCC.N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3CC4COCC4N3)cc2)cc1.[B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5COCC5N4)cc3)cc21
InChIInChI=1S/C24H21B3N4O4.C23H22N4O2.C2H6/c25-24(26,27)31-20-9-15(5-6-21(20)35-23(31)33)14-3-1-13(2-4-14)7-17(10-28)29-22(32)18-8-16-11-34-12-19(16)30-18;24-11-16-3-7-18(8-4-16)17-5-1-15(2-6-17)9-20(12-25)26-23(28)21-10-19-13-29-14-22(19)27-21;1-2/h1-6,9,16-19,30H,7-8,11-12H2,(H,29,32);1-8,19-22,27H,9-10,13-14H2,(H,26,28);1-2H3
InChIKeyPDROAFZJTCBSTN-UHFFFAOYSA-N
MW878.42 g/mol
LogP3.44
Rot. Bonds11

About CID 170754659

CID 170754659 (PubChem CID 170754659) has the molecular formula C49H49B3N8O6 and a molecular weight of 878.42 g/mol.

Molecular Properties

Compound NameCID 170754659
PubChem CID170754659
Molecular FormulaC49H49B3N8O6
Molecular Weight878.42 g/mol
Exact Mass878.41
IUPAC Name—
SMILESCC.N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3CC4COCC4N3)cc2)cc1.[B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5COCC5N4)cc3)cc21
InChIInChI=1S/C24H21B3N4O4.C23H22N4O2.C2H6/c25-24(26,27)31-20-9-15(5-6-21(20)35-23(31)33)14-3-1-13(2-4-14)7-17(10-28)29-22(32)18-8-16-11-34-12-19(16)30-18;24-11-16-3-7-18(8-4-16)17-5-1-15(2-6-17)9-20(12-25)26-23(28)21-10-19-13-29-14-22(19)27-21;1-2/h1-6,9,16-19,30H,7-8,11-12H2,(H,29,32);1-8,19-22,27H,9-10,13-14H2,(H,26,28);1-2H3
InChIKeyPDROAFZJTCBSTN-UHFFFAOYSA-N
XLogP3.44
TPSA207.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.42
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,3aS,6aR)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754294
CID 170754731
CID 170754731
CID 170754550
CID 170754550
(2R,3aS,6aR)-N-[(1S)-2-[4-[2-[5-[4-[(2S)-2-[[(2S,3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carbonyl]amino]-2-cyanoethyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazol-7-yl]-4-cyanophenyl]phenyl]-1-cyanoethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754498
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175985997
(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170754438
CID 170754218
CID 170754218
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 170754442
N-[1-cyano-2-[4-(4-cyanophenyl)-2-fluorophenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754283
(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754362
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 170754401

Frequently Asked Questions

What is the IUPAC name of CID 170754659?
The IUPAC name of CID 170754659 (CID 170754659) is not available.
What is the SMILES notation for CID 170754659?
The canonical SMILES for CID 170754659 is CC.N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3CC4COCC4N3)cc2)cc1.[B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5COCC5N4)cc3)cc21.
What is the InChIKey of CID 170754659?
The InChIKey is PDROAFZJTCBSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21B3N4O4.C23H22N4O2.C2H6/c25-24(26,27)31-20-9-15(5-6-21(20)35-23(31)33)14-3-1-13(2-4-14)7-17(10-28)29-22(32)18-8-16-11-34-12-19(16)30-18;24-11-16-3-7-18(8-4-16)17-5-1-15(2-6-17)9-20(12-25)26-23(28)21-10-19-13-29-14-22(19)27-21;1-2/h1-6,9,16-19,30H,7-8,11-12H2,(H,29,32);1-8,19-22,27H,9-10,13-14H2,(H,26,28);1-2H3.
What are the key properties of CID 170754659?
CID 170754659 has a molecular weight of 878.42 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170754659 is sourced from PubChem (CID 170754659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).