tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate

C29H36ClN5O4 — CID 66754935

IUPACtert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(C(=O)C(c3ccccc3)n3c(=O)[nH]c4ccc(Cl)cc43)CC2)CC1
InChIInChI=1S/C29H36ClN5O4/c1-29(2,3)39-28(38)34-13-11-22(12-14-34)32-15-17-33(18-16-32)26(36)25(20-7-5-4-6-8-20)35-24-19-21(30)9-10-23(24)31-27(35)37/h4-10,19,22,25H,11-18H2,1-3H3,(H,31,37)
InChIKeyLYUJFVLEHLSXBB-UHFFFAOYSA-N
MW554.09 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 66754935) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID66754935
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC Nametert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(C(=O)C(c3ccccc3)n3c(=O)[nH]c4ccc(Cl)cc43)CC2)CC1
InChIInChI=1S/C29H36ClN5O4/c1-29(2,3)39-28(38)34-13-11-22(12-14-34)32-15-17-33(18-16-32)26(36)25(20-7-5-4-6-8-20)35-24-19-21(30)9-10-23(24)31-27(35)37/h4-10,19,22,25H,11-18H2,1-3H3,(H,31,37)
InChIKeyLYUJFVLEHLSXBB-UHFFFAOYSA-N
XLogP4.12
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

5,6-dichloro-3-[2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 66755447
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate (CID 66754935) is tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(C(=O)C(c3ccccc3)n3c(=O)[nH]c4ccc(Cl)cc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is LYUJFVLEHLSXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O4/c1-29(2,3)39-28(38)34-13-11-22(12-14-34)32-15-17-33(18-16-32)26(36)25(20-7-5-4-6-8-20)35-24-19-21(30)9-10-23(24)31-27(35)37/h4-10,19,22,25H,11-18H2,1-3H3,(H,31,37).
What are the key properties of tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 554.09 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66754935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).