CID 89339716

C22H24BN5O2 — CID 89339716

IUPAC—
SMILES[B]c1cnc2c(c1)/C(=C/c1[nH]c3c(c1C)C(=O)N(CCN1CCCC1)CC3)C(=O)N2
InChIInChI=1S/C22H24BN5O2/c1-13-18(11-16-15-10-14(23)12-24-20(15)26-21(16)29)25-17-4-7-28(22(30)19(13)17)9-8-27-5-2-3-6-27/h10-12,25H,2-9H2,1H3,(H,24,26,29)/b16-11-
InChIKeyDLRIXYVDOODKHK-WJDWOHSUSA-N
MW401.28 g/mol
LogP1.10
Rot. Bonds4

About CID 89339716

CID 89339716 (PubChem CID 89339716) has the molecular formula C22H24BN5O2 and a molecular weight of 401.28 g/mol.

Molecular Properties

Compound NameCID 89339716
PubChem CID89339716
Molecular FormulaC22H24BN5O2
Molecular Weight401.28 g/mol
Exact Mass401.20
IUPAC Name—
SMILES[B]c1cnc2c(c1)/C(=C/c1[nH]c3c(c1C)C(=O)N(CCN1CCCC1)CC3)C(=O)N2
InChIInChI=1S/C22H24BN5O2/c1-13-18(11-16-15-10-14(23)12-24-20(15)26-21(16)29)25-17-4-7-28(22(30)19(13)17)9-8-27-5-2-3-6-27/h10-12,25H,2-9H2,1H3,(H,24,26,29)/b16-11-
InChIKeyDLRIXYVDOODKHK-WJDWOHSUSA-N
XLogP1.10
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89339716?
The IUPAC name of CID 89339716 (CID 89339716) is not available.
What is the SMILES notation for CID 89339716?
The canonical SMILES for CID 89339716 is [B]c1cnc2c(c1)/C(=C/c1[nH]c3c(c1C)C(=O)N(CCN1CCCC1)CC3)C(=O)N2.
What is the InChIKey of CID 89339716?
The InChIKey is DLRIXYVDOODKHK-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H24BN5O2/c1-13-18(11-16-15-10-14(23)12-24-20(15)26-21(16)29)25-17-4-7-28(22(30)19(13)17)9-8-27-5-2-3-6-27/h10-12,25H,2-9H2,1H3,(H,24,26,29)/b16-11-.
What are the key properties of CID 89339716?
CID 89339716 has a molecular weight of 401.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89339716 is sourced from PubChem (CID 89339716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).