tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate

C29H45N5O3 — CID 70685203

IUPACtert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O3/c1-22-25(23-14-10-11-15-24(23)32-26(22)34-20-18-33(5)19-21-34)27(35)30-16-12-8-6-7-9-13-17-31-28(36)37-29(2,3)4/h10-11,14-15H,6-9,12-13,16-21H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyMDTICLULVWNTBA-UHFFFAOYSA-N
MW511.71 g/mol
LogP4.89
Rot. Bonds11

About tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate

tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate (PubChem CID 70685203) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate
PubChem CID70685203
Molecular FormulaC29H45N5O3
Molecular Weight511.71 g/mol
Exact Mass511.35
IUPAC Nametert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O3/c1-22-25(23-14-10-11-15-24(23)32-26(22)34-20-18-33(5)19-21-34)27(35)30-16-12-8-6-7-9-13-17-31-28(36)37-29(2,3)4/h10-11,14-15H,6-9,12-13,16-21H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyMDTICLULVWNTBA-UHFFFAOYSA-N
XLogP4.89
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.89
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-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate?
The IUPAC name of tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate (CID 70685203) is tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate?
The InChIKey is MDTICLULVWNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-22-25(23-14-10-11-15-24(23)32-26(22)34-20-18-33(5)19-21-34)27(35)30-16-12-8-6-7-9-13-17-31-28(36)37-29(2,3)4/h10-11,14-15H,6-9,12-13,16-21H2,1-5H3,(H,30,35)(H,31,36).
What are the key properties of tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate?
tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate has a molecular weight of 511.71 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]carbamate is sourced from PubChem (CID 70685203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).