tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate

C34H42N6O5 — CID 71142508

IUPACtert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
SMILESCN(C)C(=O)C1CCN(c2cccc(-c3ccc([N+](=O)[O-])c(Nc4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)n3)c2)CC1
InChIInChI=1S/C34H42N6O5/c1-33(2,3)45-32(42)37-34(18-7-19-34)25-10-12-26(13-11-25)35-30-29(40(43)44)15-14-28(36-30)24-8-6-9-27(22-24)39-20-16-23(17-21-39)31(41)38(4)5/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,35,36)(H,37,42)
InChIKeyWRCYYENXCIWXJM-UHFFFAOYSA-N
MW614.75 g/mol
LogP6.61
Rot. Bonds8

About tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (PubChem CID 71142508) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
PubChem CID71142508
Molecular FormulaC34H42N6O5
Molecular Weight614.75 g/mol
Exact Mass614.32
IUPAC Nametert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
SMILESCN(C)C(=O)C1CCN(c2cccc(-c3ccc([N+](=O)[O-])c(Nc4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)n3)c2)CC1
InChIInChI=1S/C34H42N6O5/c1-33(2,3)45-32(42)37-34(18-7-19-34)25-10-12-26(13-11-25)35-30-29(40(43)44)15-14-28(36-30)24-8-6-9-27(22-24)39-20-16-23(17-21-39)31(41)38(4)5/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,35,36)(H,37,42)
InChIKeyWRCYYENXCIWXJM-UHFFFAOYSA-N
XLogP6.61
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate (CID 71142508) is tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is CN(C)C(=O)C1CCN(c2cccc(-c3ccc([N+](=O)[O-])c(Nc4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)n3)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
The InChIKey is WRCYYENXCIWXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-33(2,3)45-32(42)37-34(18-7-19-34)25-10-12-26(13-11-25)35-30-29(40(43)44)15-14-28(36-30)24-8-6-9-27(22-24)39-20-16-23(17-21-39)31(41)38(4)5/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,35,36)(H,37,42).
What are the key properties of tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate has a molecular weight of 614.75 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[6-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).