CID 172987299

C54H67BCl2N6O10U — CID 172987299

IUPAC—
SMILESC1CCOC1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1.[2H][B].[U]
InChIInChI=1S/C25H30ClN3O5.C25H28ClN3O4.C4H8O.BH.U/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-4-31-25(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22-28-23(33-29-22)20-13-21(26)24(27-14-20)32-15(2)3;1-2-4-5-3-1;;/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3;1-4H2;1H;/t2*17-,19-;;;/m11.../s1/i;;;1D;
InChIKeyAZKHYWXSQPHVQV-GJAOUTIRSA-N
MW1280.92 g/mol
LogP10.43
Rot. Bonds17

About CID 172987299

CID 172987299 (PubChem CID 172987299) has the molecular formula C54H67BCl2N6O10U and a molecular weight of 1280.92 g/mol.

Molecular Properties

Compound NameCID 172987299
PubChem CID172987299
Molecular FormulaC54H67BCl2N6O10U
Molecular Weight1280.92 g/mol
Exact Mass1279.50
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1.[2H][B].[U]
InChIInChI=1S/C25H30ClN3O5.C25H28ClN3O4.C4H8O.BH.U/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-4-31-25(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22-28-23(33-29-22)20-13-21(26)24(27-14-20)32-15(2)3;1-2-4-5-3-1;;/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3;1-4H2;1H;/t2*17-,19-;;;/m11.../s1/i;;;1D;
InChIKeyAZKHYWXSQPHVQV-GJAOUTIRSA-N
XLogP10.43
TPSA209.67 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.92
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 172987299 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 172987299?
The IUPAC name of CID 172987299 (CID 172987299) is not available.
What is the SMILES notation for CID 172987299?
The canonical SMILES for CID 172987299 is C1CCOC1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@@H]1CC[C@H](Cc2ccc(/C(N)=N/OC(=O)c3cnc(OC(C)C)c(Cl)c3)cc2)C1.[2H][B].[U].
What is the InChIKey of CID 172987299?
The InChIKey is AZKHYWXSQPHVQV-GJAOUTIRSA-N. The full InChI is InChI=1S/C25H30ClN3O5.C25H28ClN3O4.C4H8O.BH.U/c1-4-32-24(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22(27)29-34-25(31)20-13-21(26)23(28-14-20)33-15(2)3;1-4-31-25(30)19-10-7-17(12-19)11-16-5-8-18(9-6-16)22-28-23(33-29-22)20-13-21(26)24(27-14-20)32-15(2)3;1-2-4-5-3-1;;/h5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3,(H2,27,29);5-6,8-9,13-15,17,19H,4,7,10-12H2,1-3H3;1-4H2;1H;/t2*17-,19-;;;/m11.../s1/i;;;1D;.
What are the key properties of CID 172987299?
CID 172987299 has a molecular weight of 1280.92 g/mol, XLogP of 10.43, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172987299 is sourced from PubChem (CID 172987299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).