CID 89063446

C30H28BN3O2 — CID 89063446

IUPAC—
SMILES[B]NNC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIInChI=1S/C30H28BN3O2/c31-34-33-29(35)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)30(22-7-2-1-3-8-22)18-20-10-12-23(30)16-20/h1-9,11,13-15,17,20,23,34H,10,12,16,18-19H2,(H,33,35)
InChIKeyIENZUDMBAIOIOQ-UHFFFAOYSA-N
MW473.39 g/mol
LogP5.24
Rot. Bonds7

About CID 89063446

CID 89063446 (PubChem CID 89063446) has the molecular formula C30H28BN3O2 and a molecular weight of 473.39 g/mol.

Molecular Properties

Compound NameCID 89063446
PubChem CID89063446
Molecular FormulaC30H28BN3O2
Molecular Weight473.39 g/mol
Exact Mass473.23
IUPAC Name—
SMILES[B]NNC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIInChI=1S/C30H28BN3O2/c31-34-33-29(35)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)30(22-7-2-1-3-8-22)18-20-10-12-23(30)16-20/h1-9,11,13-15,17,20,23,34H,10,12,16,18-19H2,(H,33,35)
InChIKeyIENZUDMBAIOIOQ-UHFFFAOYSA-N
XLogP5.24
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 70696347
2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline
CID 70950439
methyl 2-[(1S,2S,4S)-2-(2-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70696344
3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 70696362
2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzohydrazide
CID 68896899
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
ethane;methane;2-(3-methyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)phenol
CID 143292387
2-(fluoromethoxy)-N-methyl-4-(quinolin-2-ylmethoxy)benzamide
CID 68577951
CID 67726997
CID 67726997
N-[(3-amino-1-hydroxycyclobutyl)methyl]-4-(quinolin-2-ylmethoxy)benzamide
CID 166305795
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644

Frequently Asked Questions

What is the IUPAC name of CID 89063446?
The IUPAC name of CID 89063446 (CID 89063446) is not available.
What is the SMILES notation for CID 89063446?
The canonical SMILES for CID 89063446 is [B]NNC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2.
What is the InChIKey of CID 89063446?
The InChIKey is IENZUDMBAIOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BN3O2/c31-34-33-29(35)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)30(22-7-2-1-3-8-22)18-20-10-12-23(30)16-20/h1-9,11,13-15,17,20,23,34H,10,12,16,18-19H2,(H,33,35).
What are the key properties of CID 89063446?
CID 89063446 has a molecular weight of 473.39 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89063446 is sourced from PubChem (CID 89063446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).