tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate

C31H40N6O4 — CID 150364434

IUPACtert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccccc4)c3c2)CC1
InChIInChI=1S/C31H40N6O4/c1-31(2,3)41-30(40)33-15-9-5-8-12-27(38)37-18-16-36(17-19-37)23-13-14-26-24(20-23)28(25(21-34-26)29(32)39)35-22-10-6-4-7-11-22/h4,6-7,10-11,13-14,20-21H,5,8-9,12,15-19H2,1-3H3,(H2,32,39)(H,33,40)(H,34,35)
InChIKeyGWJZNOUKDHPPRO-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.81
Rot. Bonds10

About tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate

tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate (PubChem CID 150364434) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate
PubChem CID150364434
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Nametert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccccc4)c3c2)CC1
InChIInChI=1S/C31H40N6O4/c1-31(2,3)41-30(40)33-15-9-5-8-12-27(38)37-18-16-36(17-19-37)23-13-14-26-24(20-23)28(25(21-34-26)29(32)39)35-22-10-6-4-7-11-22/h4,6-7,10-11,13-14,20-21H,5,8-9,12,15-19H2,1-3H3,(H2,32,39)(H,33,40)(H,34,35)
InChIKeyGWJZNOUKDHPPRO-UHFFFAOYSA-N
XLogP4.81
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate (CID 150364434) is tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccccc4)c3c2)CC1.
What is the InChIKey of tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate?
The InChIKey is GWJZNOUKDHPPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-31(2,3)41-30(40)33-15-9-5-8-12-27(38)37-18-16-36(17-19-37)23-13-14-26-24(20-23)28(25(21-34-26)29(32)39)35-22-10-6-4-7-11-22/h4,6-7,10-11,13-14,20-21H,5,8-9,12,15-19H2,1-3H3,(H2,32,39)(H,33,40)(H,34,35).
What are the key properties of tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate?
tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 560.70 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 150364434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).