CID 176552289

C58H64BF2N9O5 — CID 176552289

IUPAC—
SMILES[B]CC1CN(c2nc(OCC3(CN4CCN(C5CCN(Cc6ccc7c(c6)CN(C(=O)c6cc(C(C)C)c(O)cc6O)C7)CC5)CC4)CC3)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)CC(C)N1
InChIInChI=1S/C58H64BF2N9O5/c1-5-43-48(60)9-8-37-21-42(71)22-46(51(37)43)53-52(61)54-47(26-62-53)55(69-27-35(4)63-40(25-59)31-69)65-57(64-54)75-33-58(12-13-58)32-67-16-18-68(19-17-67)41-10-14-66(15-11-41)28-36-6-7-38-29-70(30-39(38)20-36)56(74)45-23-44(34(2)3)49(72)24-50(45)73/h1,6-9,20-24,26,34-35,40-41,63,71-73H,10-19,25,27-33H2,2-4H3
InChIKeyDPRNDZLRPSLUQQ-UHFFFAOYSA-N
MW1016.02 g/mol
LogP7.70
Rot. Bonds13

About CID 176552289

CID 176552289 (PubChem CID 176552289) has the molecular formula C58H64BF2N9O5 and a molecular weight of 1016.02 g/mol.

Molecular Properties

Compound NameCID 176552289
PubChem CID176552289
Molecular FormulaC58H64BF2N9O5
Molecular Weight1016.02 g/mol
Exact Mass1015.51
IUPAC Name—
SMILES[B]CC1CN(c2nc(OCC3(CN4CCN(C5CCN(Cc6ccc7c(c6)CN(C(=O)c6cc(C(C)C)c(O)cc6O)C7)CC5)CC4)CC3)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)CC(C)N1
InChIInChI=1S/C58H64BF2N9O5/c1-5-43-48(60)9-8-37-21-42(71)22-46(51(37)43)53-52(61)54-47(26-62-53)55(69-27-35(4)63-40(25-59)31-69)65-57(64-54)75-33-58(12-13-58)32-67-16-18-68(19-17-67)41-10-14-66(15-11-41)28-36-6-7-38-29-70(30-39(38)20-36)56(74)45-23-44(34(2)3)49(72)24-50(45)73/h1,6-9,20-24,26,34-35,40-41,63,71-73H,10-19,25,27-33H2,2-4H3
InChIKeyDPRNDZLRPSLUQQ-UHFFFAOYSA-N
XLogP7.70
TPSA153.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.02
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176552289?
The IUPAC name of CID 176552289 (CID 176552289) is not available.
What is the SMILES notation for CID 176552289?
The canonical SMILES for CID 176552289 is [B]CC1CN(c2nc(OCC3(CN4CCN(C5CCN(Cc6ccc7c(c6)CN(C(=O)c6cc(C(C)C)c(O)cc6O)C7)CC5)CC4)CC3)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)CC(C)N1.
What is the InChIKey of CID 176552289?
The InChIKey is DPRNDZLRPSLUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64BF2N9O5/c1-5-43-48(60)9-8-37-21-42(71)22-46(51(37)43)53-52(61)54-47(26-62-53)55(69-27-35(4)63-40(25-59)31-69)65-57(64-54)75-33-58(12-13-58)32-67-16-18-68(19-17-67)41-10-14-66(15-11-41)28-36-6-7-38-29-70(30-39(38)20-36)56(74)45-23-44(34(2)3)49(72)24-50(45)73/h1,6-9,20-24,26,34-35,40-41,63,71-73H,10-19,25,27-33H2,2-4H3.
What are the key properties of CID 176552289?
CID 176552289 has a molecular weight of 1016.02 g/mol, XLogP of 7.70, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176552289 is sourced from PubChem (CID 176552289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).