tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate

C28H43N5O3 — CID 70681001

IUPACtert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C28H43N5O3/c1-21-24(22-13-9-10-14-23(22)31-25(21)33-19-17-32(5)18-20-33)26(34)29-15-11-7-6-8-12-16-30-27(35)36-28(2,3)4/h9-10,13-14H,6-8,11-12,15-20H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyPWYWGJDVCMKQQI-UHFFFAOYSA-N
MW497.68 g/mol
LogP4.50
Rot. Bonds10

About tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate

tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate (PubChem CID 70681001) has the molecular formula C28H43N5O3 and a molecular weight of 497.68 g/mol. Its IUPAC name is tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate
PubChem CID70681001
Molecular FormulaC28H43N5O3
Molecular Weight497.68 g/mol
Exact Mass497.34
IUPAC Nametert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C28H43N5O3/c1-21-24(22-13-9-10-14-23(22)31-25(21)33-19-17-32(5)18-20-33)26(34)29-15-11-7-6-8-12-16-30-27(35)36-28(2,3)4/h9-10,13-14H,6-8,11-12,15-20H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyPWYWGJDVCMKQQI-UHFFFAOYSA-N
XLogP4.50
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate with MolForge

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Related Compounds

4-Butyl-N-[2-(4-ethyl-piperazin-1-yl)-4-methyl-quinolin-6-yl]-benzamide
CID 3410248
2-(4-methylpiperazin-1-yl)-5H-benzo(c)(1,5)naphthyridin-6-one
CID 9796149
Tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-YL}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate
CID 49843456
Cambridge id 6030410
CID 761228
N-[2-(diethylamino)-4-methylquinolin-6-yl]-3-fluorobenzamide
CID 15987804
4-methyl-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]cyclohexanecarboxamide
CID 15999877
2-(4-Methyl-piperazin-1-yl)-3-propyl-quinoline-4-carboxylic acid diethylamide
CID 11210859
N-benzyl-N,3-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 11222968
3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid dibutylamide
CID 11223216
3-Methyl-2-piperazin-1-yl-quinoline-4-carboxylic acid ethyl ester
CID 11266542
[3-Methyl-2-(4-methyl-piperazin-1-yl)-quinolin-4-yl]-phenyl-methanone
CID 11290923
3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid dipropylamide
CID 11326121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate (CID 70681001) is tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate?
The InChIKey is PWYWGJDVCMKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O3/c1-21-24(22-13-9-10-14-23(22)31-25(21)33-19-17-32(5)18-20-33)26(34)29-15-11-7-6-8-12-16-30-27(35)36-28(2,3)4/h9-10,13-14H,6-8,11-12,15-20H2,1-5H3,(H,29,34)(H,30,35).
What are the key properties of tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate?
tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate has a molecular weight of 497.68 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]carbamate is sourced from PubChem (CID 70681001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).