CID 59315072

C30H41B2N4O6 — CID 59315072

IUPAC—
SMILESCc1cc(B(O)[B]O)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H41B2N4O6/c1-18-14-23(32(40)31-39)10-12-25(18)19(2)16-35(8)28(37)33-24-11-13-26(27-20(3)34-42-21(27)4)22(15-24)17-36(9)29(38)41-30(5,6)7/h10-15,19,39-40H,16-17H2,1-9H3,(H,33,37)/t19-/m0/s1
InChIKeyLHHVVZYCFZDDKZ-IBGZPJMESA-N
MW575.30 g/mol
LogP4.20
Rot. Bonds9

About CID 59315072

CID 59315072 (PubChem CID 59315072) has the molecular formula C30H41B2N4O6 and a molecular weight of 575.30 g/mol.

Molecular Properties

Compound NameCID 59315072
PubChem CID59315072
Molecular FormulaC30H41B2N4O6
Molecular Weight575.30 g/mol
Exact Mass575.32
IUPAC Name—
SMILESCc1cc(B(O)[B]O)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H41B2N4O6/c1-18-14-23(32(40)31-39)10-12-25(18)19(2)16-35(8)28(37)33-24-11-13-26(27-20(3)34-42-21(27)4)22(15-24)17-36(9)29(38)41-30(5,6)7/h10-15,19,39-40H,16-17H2,1-9H3,(H,33,37)/t19-/m0/s1
InChIKeyLHHVVZYCFZDDKZ-IBGZPJMESA-N
XLogP4.20
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.30
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 59315072?
The IUPAC name of CID 59315072 (CID 59315072) is not available.
What is the SMILES notation for CID 59315072?
The canonical SMILES for CID 59315072 is Cc1cc(B(O)[B]O)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of CID 59315072?
The InChIKey is LHHVVZYCFZDDKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H41B2N4O6/c1-18-14-23(32(40)31-39)10-12-25(18)19(2)16-35(8)28(37)33-24-11-13-26(27-20(3)34-42-21(27)4)22(15-24)17-36(9)29(38)41-30(5,6)7/h10-15,19,39-40H,16-17H2,1-9H3,(H,33,37)/t19-/m0/s1.
What are the key properties of CID 59315072?
CID 59315072 has a molecular weight of 575.30 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59315072 is sourced from PubChem (CID 59315072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).