tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate

C45H51ClN8O6 — CID 158182406

IUPACtert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C28H33N5O3.C17H18ClN3O3/c1-28(2,3)36-27(35)31-24-12-8-7-11-23(24)30-26(34)22-13-14-25(29-19-22)33-17-15-32(16-18-33)20-21-9-5-4-6-10-21;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11/h4-14,19H,15-18,20H2,1-3H3,(H,30,34)(H,31,35);4-10H,1-3H3,(H,20,22)(H,21,23)
InChIKeyFYTGUXFHFUIQPF-UHFFFAOYSA-N
MW835.41 g/mol
LogP9.34
Rot. Bonds9

About tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate

tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate (PubChem CID 158182406) has the molecular formula C45H51ClN8O6 and a molecular weight of 835.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate
PubChem CID158182406
Molecular FormulaC45H51ClN8O6
Molecular Weight835.41 g/mol
Exact Mass834.36
IUPAC Nametert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C28H33N5O3.C17H18ClN3O3/c1-28(2,3)36-27(35)31-24-12-8-7-11-23(24)30-26(34)22-13-14-25(29-19-22)33-17-15-32(16-18-33)20-21-9-5-4-6-10-21;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11/h4-14,19H,15-18,20H2,1-3H3,(H,30,34)(H,31,35);4-10H,1-3H3,(H,20,22)(H,21,23)
InChIKeyFYTGUXFHFUIQPF-UHFFFAOYSA-N
XLogP9.34
TPSA167.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.41
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate with MolForge

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Related Compounds

6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
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CID 59806014
tert-butyl N-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]carbamate
CID 113043075
6-(4-benzylpiperazin-1-yl)-N-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxamide
CID 53354399
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
N-(2-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154747
6-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154403
tert-butyl N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
tert-butyl N-[2-[[4-[3-cyano-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzoyl]amino]phenyl]carbamate
CID 86624986
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
N-(2-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate (CID 158182406) is tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)nc1.
What is the InChIKey of tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate?
The InChIKey is FYTGUXFHFUIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.C17H18ClN3O3/c1-28(2,3)36-27(35)31-24-12-8-7-11-23(24)30-26(34)22-13-14-25(29-19-22)33-17-15-32(16-18-33)20-21-9-5-4-6-10-21;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11/h4-14,19H,15-18,20H2,1-3H3,(H,30,34)(H,31,35);4-10H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate?
tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate has a molecular weight of 835.41 g/mol, XLogP of 9.34, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate is sourced from PubChem (CID 158182406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).