tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate

C27H41N5O3 — CID 70685202

IUPACtert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H41N5O3/c1-20-23(25(33)28-14-10-6-7-11-15-29-26(34)35-27(2,3)4)21-12-8-9-13-22(21)30-24(20)32-18-16-31(5)17-19-32/h8-9,12-13H,6-7,10-11,14-19H2,1-5H3,(H,28,33)(H,29,34)
InChIKeyQPTXZWUCCHJHIL-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.11
Rot. Bonds9

About tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate

tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate (PubChem CID 70685202) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate
PubChem CID70685202
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Nametert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H41N5O3/c1-20-23(25(33)28-14-10-6-7-11-15-29-26(34)35-27(2,3)4)21-12-8-9-13-22(21)30-24(20)32-18-16-31(5)17-19-32/h8-9,12-13H,6-7,10-11,14-19H2,1-5H3,(H,28,33)(H,29,34)
InChIKeyQPTXZWUCCHJHIL-UHFFFAOYSA-N
XLogP4.11
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate (CID 70685202) is tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate?
The InChIKey is QPTXZWUCCHJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-20-23(25(33)28-14-10-6-7-11-15-29-26(34)35-27(2,3)4)21-12-8-9-13-22(21)30-24(20)32-18-16-31(5)17-19-32/h8-9,12-13H,6-7,10-11,14-19H2,1-5H3,(H,28,33)(H,29,34).
What are the key properties of tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate has a molecular weight of 483.66 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 70685202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).