methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C33H36FN5O3 — CID 68969031

IUPACmethyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2cccc(F)c12)c1ccccc1
InChIInChI=1S/C33H36FN5O3/c1-33(2,3)38-20-18-37(19-21-38)22-25-28(31(40)36-39(32(41)42-4)24-14-9-6-10-15-24)29-26(34)16-11-17-27(29)35-30(25)23-12-7-5-8-13-23/h5-17H,18-22H2,1-4H3,(H,36,40)
InChIKeyDWMZHPAIOYBKDK-UHFFFAOYSA-N
MW569.68 g/mol
LogP5.87
Rot. Bonds5

About methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68969031) has the molecular formula C33H36FN5O3 and a molecular weight of 569.68 g/mol. Its IUPAC name is methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
PubChem CID68969031
Molecular FormulaC33H36FN5O3
Molecular Weight569.68 g/mol
Exact Mass569.28
IUPAC Namemethyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2cccc(F)c12)c1ccccc1
InChIInChI=1S/C33H36FN5O3/c1-33(2,3)38-20-18-37(19-21-38)22-25-28(31(40)36-39(32(41)42-4)24-14-9-6-10-15-24)29-26(34)16-11-17-27(29)35-30(25)23-12-7-5-8-13-23/h5-17H,18-22H2,1-4H3,(H,36,40)
InChIKeyDWMZHPAIOYBKDK-UHFFFAOYSA-N
XLogP5.87
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68969031) is methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2cccc(F)c12)c1ccccc1.
What is the InChIKey of methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is DWMZHPAIOYBKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3/c1-33(2,3)38-20-18-37(19-21-38)22-25-28(31(40)36-39(32(41)42-4)24-14-9-6-10-15-24)29-26(34)16-11-17-27(29)35-30(25)23-12-7-5-8-13-23/h5-17H,18-22H2,1-4H3,(H,36,40).
What are the key properties of methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 569.68 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68969031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).