tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate

C35H53N5O6 — CID 168724013

IUPACtert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCC(=O)c2ccnc3ccc(OCCCN4CCN(C(=O)OC(C)(C)C)CC4)cc23)CC1
InChIInChI=1S/C35H53N5O6/c1-34(2,3)45-32(42)39-21-17-37(18-22-39)15-8-7-10-31(41)28-13-14-36-30-12-11-27(26-29(28)30)44-25-9-16-38-19-23-40(24-20-38)33(43)46-35(4,5)6/h11-14,26H,7-10,15-25H2,1-6H3
InChIKeyKXCRQIKCRKFZOM-UHFFFAOYSA-N
MW639.84 g/mol
LogP5.46
Rot. Bonds11

About tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate

tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate (PubChem CID 168724013) has the molecular formula C35H53N5O6 and a molecular weight of 639.84 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
PubChem CID168724013
Molecular FormulaC35H53N5O6
Molecular Weight639.84 g/mol
Exact Mass639.40
IUPAC Nametert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCC(=O)c2ccnc3ccc(OCCCN4CCN(C(=O)OC(C)(C)C)CC4)cc23)CC1
InChIInChI=1S/C35H53N5O6/c1-34(2,3)45-32(42)39-21-17-37(18-22-39)15-8-7-10-31(41)28-13-14-36-30-12-11-27(26-29(28)30)44-25-9-16-38-19-23-40(24-20-38)33(43)46-35(4,5)6/h11-14,26H,7-10,15-25H2,1-6H3
InChIKeyKXCRQIKCRKFZOM-UHFFFAOYSA-N
XLogP5.46
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 169041541
tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 169041542
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 139406838
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde
CID 165399853
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
6-[methyl-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]amino]-7-phenylmethoxyquinoline-4-carboxylic acid
CID 178032796
tert-butyl 4-[3-[4-(5-aminopentanoyl)-3-fluorophenoxy]propyl]piperidine-1-carboxylate
CID 153112175

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate (CID 168724013) is tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCC(=O)c2ccnc3ccc(OCCCN4CCN(C(=O)OC(C)(C)C)CC4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate?
The InChIKey is KXCRQIKCRKFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O6/c1-34(2,3)45-32(42)39-21-17-37(18-22-39)15-8-7-10-31(41)28-13-14-36-30-12-11-27(26-29(28)30)44-25-9-16-38-19-23-40(24-20-38)33(43)46-35(4,5)6/h11-14,26H,7-10,15-25H2,1-6H3.
What are the key properties of tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate has a molecular weight of 639.84 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 168724013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).