CID 89311536

C29H34BN3O2 — CID 89311536

IUPAC—
SMILES[B]c1nc(-c2ccccc2CCc2ccccc2)cc(C2CCCN(C(=O)OC(C)(C)C)C2)c1N
InChIInChI=1S/C29H34BN3O2/c1-29(2,3)35-28(34)33-17-9-13-22(19-33)24-18-25(32-27(30)26(24)31)23-14-8-7-12-21(23)16-15-20-10-5-4-6-11-20/h4-8,10-12,14,18,22H,9,13,15-17,19,31H2,1-3H3
InChIKeyLYHFYLLLMUSQJV-UHFFFAOYSA-N
MW467.42 g/mol
LogP5.02
Rot. Bonds5

About CID 89311536

CID 89311536 (PubChem CID 89311536) has the molecular formula C29H34BN3O2 and a molecular weight of 467.42 g/mol.

Molecular Properties

Compound NameCID 89311536
PubChem CID89311536
Molecular FormulaC29H34BN3O2
Molecular Weight467.42 g/mol
Exact Mass467.27
IUPAC Name—
SMILES[B]c1nc(-c2ccccc2CCc2ccccc2)cc(C2CCCN(C(=O)OC(C)(C)C)C2)c1N
InChIInChI=1S/C29H34BN3O2/c1-29(2,3)35-28(34)33-17-9-13-22(19-33)24-18-25(32-27(30)26(24)31)23-14-8-7-12-21(23)16-15-20-10-5-4-6-11-20/h4-8,10-12,14,18,22H,9,13,15-17,19,31H2,1-3H3
InChIKeyLYHFYLLLMUSQJV-UHFFFAOYSA-N
XLogP5.02
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate
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tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443330
tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane
CID 159433694
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618223
3-[6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-4-yl]propanoic acid
CID 175661809
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
CID 136603077
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326

Frequently Asked Questions

What is the IUPAC name of CID 89311536?
The IUPAC name of CID 89311536 (CID 89311536) is not available.
What is the SMILES notation for CID 89311536?
The canonical SMILES for CID 89311536 is [B]c1nc(-c2ccccc2CCc2ccccc2)cc(C2CCCN(C(=O)OC(C)(C)C)C2)c1N.
What is the InChIKey of CID 89311536?
The InChIKey is LYHFYLLLMUSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BN3O2/c1-29(2,3)35-28(34)33-17-9-13-22(19-33)24-18-25(32-27(30)26(24)31)23-14-8-7-12-21(23)16-15-20-10-5-4-6-11-20/h4-8,10-12,14,18,22H,9,13,15-17,19,31H2,1-3H3.
What are the key properties of CID 89311536?
CID 89311536 has a molecular weight of 467.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89311536 is sourced from PubChem (CID 89311536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).