CID 158345961

C62H79BN13O5 — CID 158345961

IUPAC—
SMILESCC(=O)O.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CNC2.Cc1ccccn1.O=C1CCc2ccccc21.[B]
InChIInChI=1S/C27H34N6O.C18H26N6O.C9H8O.C6H7N.C2H4O2.B/c1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;1-23-6-3-5-14(23)12-25-18-21-16-10-20-9-15(16)17(22-18)24-7-2-4-13(8-19)11-24;10-9-6-5-7-3-1-2-4-8(7)9;1-6-4-2-3-5-7-6;1-2(3)4;/h2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;13-14,20H,2-7,9-12H2,1H3;1-4H,5-6H2;2-5H,1H3;1H3,(H,3,4);/t19-,21-,25?;13-,14-;;;;/m00..../s1
InChIKeyQIJJZLXMVVEBRG-LDTWHHDTSA-N
MW1097.21 g/mol
LogP7.90
Rot. Bonds9

About CID 158345961

CID 158345961 (PubChem CID 158345961) has the molecular formula C62H79BN13O5 and a molecular weight of 1097.21 g/mol.

Molecular Properties

Compound NameCID 158345961
PubChem CID158345961
Molecular FormulaC62H79BN13O5
Molecular Weight1097.21 g/mol
Exact Mass1096.64
IUPAC Name—
SMILESCC(=O)O.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CNC2.Cc1ccccn1.O=C1CCc2ccccc21.[B]
InChIInChI=1S/C27H34N6O.C18H26N6O.C9H8O.C6H7N.C2H4O2.B/c1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;1-23-6-3-5-14(23)12-25-18-21-16-10-20-9-15(16)17(22-18)24-7-2-4-13(8-19)11-24;10-9-6-5-7-3-1-2-4-8(7)9;1-6-4-2-3-5-7-6;1-2(3)4;/h2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;13-14,20H,2-7,9-12H2,1H3;1-4H,5-6H2;2-5H,1H3;1H3,(H,3,4);/t19-,21-,25?;13-,14-;;;;/m00..../s1
InChIKeyQIJJZLXMVVEBRG-LDTWHHDTSA-N
XLogP7.90
TPSA213.09 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.21
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158345961?
The IUPAC name of CID 158345961 (CID 158345961) is not available.
What is the SMILES notation for CID 158345961?
The canonical SMILES for CID 158345961 is CC(=O)O.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CNC2.Cc1ccccn1.O=C1CCc2ccccc21.[B].
What is the InChIKey of CID 158345961?
The InChIKey is QIJJZLXMVVEBRG-LDTWHHDTSA-N. The full InChI is InChI=1S/C27H34N6O.C18H26N6O.C9H8O.C6H7N.C2H4O2.B/c1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;1-23-6-3-5-14(23)12-25-18-21-16-10-20-9-15(16)17(22-18)24-7-2-4-13(8-19)11-24;10-9-6-5-7-3-1-2-4-8(7)9;1-6-4-2-3-5-7-6;1-2(3)4;/h2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;13-14,20H,2-7,9-12H2,1H3;1-4H,5-6H2;2-5H,1H3;1H3,(H,3,4);/t19-,21-,25?;13-,14-;;;;/m00..../s1.
What are the key properties of CID 158345961?
CID 158345961 has a molecular weight of 1097.21 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158345961 is sourced from PubChem (CID 158345961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).