CID 89168265

C33H42B2N5O4 — CID 89168265

IUPAC—
SMILES[B]c1ccc(C[C@@H](OC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1[B]C
InChIInChI=1S/C33H42B2N5O4/c1-35-27-20-22(6-7-26(27)34)21-30(31(41)38-16-10-24(11-17-38)23-8-14-36-15-9-23)44-33(43)39-18-12-25(13-19-39)40-29-5-3-2-4-28(29)37-32(40)42/h2-7,20,23-25,30,36H,8-19,21H2,1H3,(H,37,42)/t30-/m1/s1
InChIKeyHDFWSHTVKHFOCM-SSEXGKCCSA-N
MW594.35 g/mol
LogP2.12
Rot. Bonds7

About CID 89168265

CID 89168265 (PubChem CID 89168265) has the molecular formula C33H42B2N5O4 and a molecular weight of 594.35 g/mol.

Molecular Properties

Compound NameCID 89168265
PubChem CID89168265
Molecular FormulaC33H42B2N5O4
Molecular Weight594.35 g/mol
Exact Mass594.34
IUPAC Name—
SMILES[B]c1ccc(C[C@@H](OC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1[B]C
InChIInChI=1S/C33H42B2N5O4/c1-35-27-20-22(6-7-26(27)34)21-30(31(41)38-16-10-24(11-17-38)23-8-14-36-15-9-23)44-33(43)39-18-12-25(13-19-39)40-29-5-3-2-4-28(29)37-32(40)42/h2-7,20,23-25,30,36H,8-19,21H2,1H3,(H,37,42)/t30-/m1/s1
InChIKeyHDFWSHTVKHFOCM-SSEXGKCCSA-N
XLogP2.12
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59424405
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59258073
[(2R)-3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 135980586
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245657
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen
CID 158739960
[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 157491919

Frequently Asked Questions

What is the IUPAC name of CID 89168265?
The IUPAC name of CID 89168265 (CID 89168265) is not available.
What is the SMILES notation for CID 89168265?
The canonical SMILES for CID 89168265 is [B]c1ccc(C[C@@H](OC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1[B]C.
What is the InChIKey of CID 89168265?
The InChIKey is HDFWSHTVKHFOCM-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42B2N5O4/c1-35-27-20-22(6-7-26(27)34)21-30(31(41)38-16-10-24(11-17-38)23-8-14-36-15-9-23)44-33(43)39-18-12-25(13-19-39)40-29-5-3-2-4-28(29)37-32(40)42/h2-7,20,23-25,30,36H,8-19,21H2,1H3,(H,37,42)/t30-/m1/s1.
What are the key properties of CID 89168265?
CID 89168265 has a molecular weight of 594.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89168265 is sourced from PubChem (CID 89168265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).