CID 153403228

C30H37B2N5O5 — CID 153403228

IUPAC—
SMILES[B]C([B])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C30H37B2N5O5/c1-19(2)16-20-10-7-11-21-17-22(33-25(20)21)18-37-15-9-12-23(28(37)40)34-27(39)26(42-29(41)36(5)6)30(31,32)14-8-13-24(38)35(3)4/h7-13,15,17,19,26,33H,14,16,18H2,1-6H3,(H,34,39)/b13-8+
InChIKeyBZXAVQCEXJCKTP-MDWZMJQESA-N
MW569.28 g/mol
LogP3.07
Rot. Bonds11

About CID 153403228

CID 153403228 (PubChem CID 153403228) has the molecular formula C30H37B2N5O5 and a molecular weight of 569.28 g/mol.

Molecular Properties

Compound NameCID 153403228
PubChem CID153403228
Molecular FormulaC30H37B2N5O5
Molecular Weight569.28 g/mol
Exact Mass569.30
IUPAC Name—
SMILES[B]C([B])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C30H37B2N5O5/c1-19(2)16-20-10-7-11-21-17-22(33-25(20)21)18-37-15-9-12-23(28(37)40)34-27(39)26(42-29(41)36(5)6)30(31,32)14-8-13-24(38)35(3)4/h7-13,15,17,19,26,33H,14,16,18H2,1-6H3,(H,34,39)/b13-8+
InChIKeyBZXAVQCEXJCKTP-MDWZMJQESA-N
XLogP3.07
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 153403228?
The IUPAC name of CID 153403228 (CID 153403228) is not available.
What is the SMILES notation for CID 153403228?
The canonical SMILES for CID 153403228 is [B]C([B])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O.
What is the InChIKey of CID 153403228?
The InChIKey is BZXAVQCEXJCKTP-MDWZMJQESA-N. The full InChI is InChI=1S/C30H37B2N5O5/c1-19(2)16-20-10-7-11-21-17-22(33-25(20)21)18-37-15-9-12-23(28(37)40)34-27(39)26(42-29(41)36(5)6)30(31,32)14-8-13-24(38)35(3)4/h7-13,15,17,19,26,33H,14,16,18H2,1-6H3,(H,34,39)/b13-8+.
What are the key properties of CID 153403228?
CID 153403228 has a molecular weight of 569.28 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153403228 is sourced from PubChem (CID 153403228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).