CID 145493512

C22H29BN8O2 — CID 145493512

IUPAC—
SMILES[B]C(C)c1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CC4=CCCN4C[C@@H]2C)C3(C)C)n[nH]1
InChIInChI=1S/C22H29BN8O2/c1-12-9-29-7-5-6-14(29)10-30(12)21(33)31-11-15-18(22(31,3)4)27-28-19(15)24-20(32)17-8-16(13(2)23)25-26-17/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,25,26)(H2,24,27,28,32)/t12-,13?/m0/s1
InChIKeyODSDBDVNTFRYDO-UEWDXFNNSA-N
MW448.34 g/mol
LogP2.08
Rot. Bonds3

About CID 145493512

CID 145493512 (PubChem CID 145493512) has the molecular formula C22H29BN8O2 and a molecular weight of 448.34 g/mol.

Molecular Properties

Compound NameCID 145493512
PubChem CID145493512
Molecular FormulaC22H29BN8O2
Molecular Weight448.34 g/mol
Exact Mass448.25
IUPAC Name—
SMILES[B]C(C)c1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CC4=CCCN4C[C@@H]2C)C3(C)C)n[nH]1
InChIInChI=1S/C22H29BN8O2/c1-12-9-29-7-5-6-14(29)10-30(12)21(33)31-11-15-18(22(31,3)4)27-28-19(15)24-20(32)17-8-16(13(2)23)25-26-17/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,25,26)(H2,24,27,28,32)/t12-,13?/m0/s1
InChIKeyODSDBDVNTFRYDO-UEWDXFNNSA-N
XLogP2.08
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
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 145493512?
The IUPAC name of CID 145493512 (CID 145493512) is not available.
What is the SMILES notation for CID 145493512?
The canonical SMILES for CID 145493512 is [B]C(C)c1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CC4=CCCN4C[C@@H]2C)C3(C)C)n[nH]1.
What is the InChIKey of CID 145493512?
The InChIKey is ODSDBDVNTFRYDO-UEWDXFNNSA-N. The full InChI is InChI=1S/C22H29BN8O2/c1-12-9-29-7-5-6-14(29)10-30(12)21(33)31-11-15-18(22(31,3)4)27-28-19(15)24-20(32)17-8-16(13(2)23)25-26-17/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,25,26)(H2,24,27,28,32)/t12-,13?/m0/s1.
What are the key properties of CID 145493512?
CID 145493512 has a molecular weight of 448.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145493512 is sourced from PubChem (CID 145493512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).