tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate

C35H40N6O3 — CID 163568968

IUPACtert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C35H40N6O3/c1-35(2,3)44-34(43)39-13-4-16-40-17-19-41(20-18-40)33(42)29-9-8-27-21-25(5-7-28(27)23-29)11-14-37-32-12-15-38-31-10-6-26(24-36)22-30(31)32/h5-10,12,15,21-23H,4,11,13-14,16-20H2,1-3H3,(H,37,38)(H,39,43)
InChIKeyFXPJXSGYDSEBFL-UHFFFAOYSA-N
MW592.74 g/mol
LogP5.59
Rot. Bonds9

About tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate (PubChem CID 163568968) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate
PubChem CID163568968
Molecular FormulaC35H40N6O3
Molecular Weight592.74 g/mol
Exact Mass592.32
IUPAC Nametert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C35H40N6O3/c1-35(2,3)44-34(43)39-13-4-16-40-17-19-41(20-18-40)33(42)29-9-8-27-21-25(5-7-28(27)23-29)11-14-37-32-12-15-38-31-10-6-26(24-36)22-30(31)32/h5-10,12,15,21-23H,4,11,13-14,16-20H2,1-3H3,(H,37,38)(H,39,43)
InChIKeyFXPJXSGYDSEBFL-UHFFFAOYSA-N
XLogP5.59
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate (CID 163568968) is tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is FXPJXSGYDSEBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-35(2,3)44-34(43)39-13-4-16-40-17-19-41(20-18-40)33(42)29-9-8-27-21-25(5-7-28(27)23-29)11-14-37-32-12-15-38-31-10-6-26(24-36)22-30(31)32/h5-10,12,15,21-23H,4,11,13-14,16-20H2,1-3H3,(H,37,38)(H,39,43).
What are the key properties of tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 592.74 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 163568968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).