CID 174062770

C14H20B2N5 — CID 174062770

IUPAC—
SMILES[B][B]N[C@@H]1CC[C@@H](Nc2cc(CCC)nc3ccnn23)C1
InChIInChI=1S/C14H20B2N5/c1-2-3-10-9-14(21-13(18-10)6-7-17-21)19-11-4-5-12(8-11)20-16-15/h6-7,9,11-12,19-20H,2-5,8H2,1H3/t11-,12-/m1/s1
InChIKeyREVDNKFWEJKJFN-VXGBXAGGSA-N
MW279.97 g/mol
LogP1.31
Rot. Bonds6

About CID 174062770

CID 174062770 (PubChem CID 174062770) has the molecular formula C14H20B2N5 and a molecular weight of 279.97 g/mol.

Molecular Properties

Compound NameCID 174062770
PubChem CID174062770
Molecular FormulaC14H20B2N5
Molecular Weight279.97 g/mol
Exact Mass280.19
IUPAC Name—
SMILES[B][B]N[C@@H]1CC[C@@H](Nc2cc(CCC)nc3ccnn23)C1
InChIInChI=1S/C14H20B2N5/c1-2-3-10-9-14(21-13(18-10)6-7-17-21)19-11-4-5-12(8-11)20-16-15/h6-7,9,11-12,19-20H,2-5,8H2,1H3/t11-,12-/m1/s1
InChIKeyREVDNKFWEJKJFN-VXGBXAGGSA-N
XLogP1.31
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.97
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 174062770?
The IUPAC name of CID 174062770 (CID 174062770) is not available.
What is the SMILES notation for CID 174062770?
The canonical SMILES for CID 174062770 is [B][B]N[C@@H]1CC[C@@H](Nc2cc(CCC)nc3ccnn23)C1.
What is the InChIKey of CID 174062770?
The InChIKey is REVDNKFWEJKJFN-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20B2N5/c1-2-3-10-9-14(21-13(18-10)6-7-17-21)19-11-4-5-12(8-11)20-16-15/h6-7,9,11-12,19-20H,2-5,8H2,1H3/t11-,12-/m1/s1.
What are the key properties of CID 174062770?
CID 174062770 has a molecular weight of 279.97 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062770 is sourced from PubChem (CID 174062770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).