tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane

C41H63N7O3 — CID 143279088

IUPACtert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane
SMILESC.CC.CCc1cc(C2=NCCN2)cnc1N1CCN(C2CCN(C(=O)c3ccc(C#CC(C)(C)NC(=O)OC(C)(C)C)cc3)CC2)C(CC)C1
InChIInChI=1S/C38H53N7O3.C2H6.CH4/c1-8-28-24-30(33-39-18-19-40-33)25-41-34(28)44-22-23-45(31(9-2)26-44)32-15-20-43(21-16-32)35(46)29-12-10-27(11-13-29)14-17-38(6,7)42-36(47)48-37(3,4)5;1-2;/h10-13,24-25,31-32H,8-9,15-16,18-23,26H2,1-7H3,(H,39,40)(H,42,47);1-2H3;1H4
InChIKeyCPOIKDMFEHYYDP-UHFFFAOYSA-N
MW702.00 g/mol
LogP6.52
Rot. Bonds7

About tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane

tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane (PubChem CID 143279088) has the molecular formula C41H63N7O3 and a molecular weight of 702.00 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane
PubChem CID143279088
Molecular FormulaC41H63N7O3
Molecular Weight702.00 g/mol
Exact Mass701.50
IUPAC Nametert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane
SMILESC.CC.CCc1cc(C2=NCCN2)cnc1N1CCN(C2CCN(C(=O)c3ccc(C#CC(C)(C)NC(=O)OC(C)(C)C)cc3)CC2)C(CC)C1
InChIInChI=1S/C38H53N7O3.C2H6.CH4/c1-8-28-24-30(33-39-18-19-40-33)25-41-34(28)44-22-23-45(31(9-2)26-44)32-15-20-43(21-16-32)35(46)29-12-10-27(11-13-29)14-17-38(6,7)42-36(47)48-37(3,4)5;1-2;/h10-13,24-25,31-32H,8-9,15-16,18-23,26H2,1-7H3,(H,39,40)(H,42,47);1-2H3;1H4
InChIKeyCPOIKDMFEHYYDP-UHFFFAOYSA-N
XLogP6.52
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.00
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane?
The IUPAC name of tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane (CID 143279088) is tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane.
What is the SMILES notation for tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane?
The canonical SMILES for tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane is C.CC.CCc1cc(C2=NCCN2)cnc1N1CCN(C2CCN(C(=O)c3ccc(C#CC(C)(C)NC(=O)OC(C)(C)C)cc3)CC2)C(CC)C1.
What is the InChIKey of tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane?
The InChIKey is CPOIKDMFEHYYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N7O3.C2H6.CH4/c1-8-28-24-30(33-39-18-19-40-33)25-41-34(28)44-22-23-45(31(9-2)26-44)32-15-20-43(21-16-32)35(46)29-12-10-27(11-13-29)14-17-38(6,7)42-36(47)48-37(3,4)5;1-2;/h10-13,24-25,31-32H,8-9,15-16,18-23,26H2,1-7H3,(H,39,40)(H,42,47);1-2H3;1H4.
What are the key properties of tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane?
tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane has a molecular weight of 702.00 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[4-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-3-ethyl-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]phenyl]-2-methylbut-3-yn-2-yl]carbamate;ethane;methane is sourced from PubChem (CID 143279088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).