tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate

C32H33N5O3 — CID 146403421

IUPACtert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C32H33N5O3/c1-32(2,3)40-31(39)37-16-14-36(15-17-37)30(38)26-8-7-24-18-22(4-6-25(24)20-26)10-12-34-29-11-13-35-28-9-5-23(21-33)19-27(28)29/h4-9,11,13,18-20H,10,12,14-17H2,1-3H3,(H,34,35)
InChIKeyWPOFKPTYRRBVST-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate (PubChem CID 146403421) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
PubChem CID146403421
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Nametert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C32H33N5O3/c1-32(2,3)40-31(39)37-16-14-36(15-17-37)30(38)26-8-7-24-18-22(4-6-25(24)20-26)10-12-34-29-11-13-35-28-9-5-23(21-33)19-27(28)29/h4-9,11,13,18-20H,10,12,14-17H2,1-3H3,(H,34,35)
InChIKeyWPOFKPTYRRBVST-UHFFFAOYSA-N
XLogP5.61
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate (CID 146403421) is tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is WPOFKPTYRRBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-32(2,3)40-31(39)37-16-14-36(15-17-37)30(38)26-8-7-24-18-22(4-6-25(24)20-26)10-12-34-29-11-13-35-28-9-5-23(21-33)19-27(28)29/h4-9,11,13,18-20H,10,12,14-17H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 146403421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).