tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate

C30H31N5O4 — CID 149309124

IUPACtert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIInChI=1S/C30H31N5O4/c1-30(2,3)39-29(38)33-16-15-32-28(37)20-11-9-19(10-12-20)21-13-14-23-25(17-21)34-18-24(27(31)36)26(23)35-22-7-5-4-6-8-22/h4-14,17-18H,15-16H2,1-3H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,35)
InChIKeyXYGKAGZIMLIZSO-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate (PubChem CID 149309124) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate
PubChem CID149309124
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Nametert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIInChI=1S/C30H31N5O4/c1-30(2,3)39-29(38)33-16-15-32-28(37)20-11-9-19(10-12-20)21-13-14-23-25(17-21)34-18-24(27(31)36)26(23)35-22-7-5-4-6-8-22/h4-14,17-18H,15-16H2,1-3H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,35)
InChIKeyXYGKAGZIMLIZSO-UHFFFAOYSA-N
XLogP5.00
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(4-anilino-3-carbamoylquinolin-6-yl)benzoyl]amino]cyclohexyl]carbamic acid
CID 156535535
3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid
CID 57334789
tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate
CID 150364434
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid
CID 71611640
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methylanilino)quinoline-3-carboxamide
CID 70693763
4-N-(2-anilinoethyl)benzene-1,4-dicarboxamide
CID 154348827
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid
CID 71611641
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[(6-anilino-4-methyl-3-pyridinyl)methyl]carbamate
CID 102545371
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate (CID 149309124) is tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate?
The InChIKey is XYGKAGZIMLIZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-30(2,3)39-29(38)33-16-15-32-28(37)20-11-9-19(10-12-20)21-13-14-23-25(17-21)34-18-24(27(31)36)26(23)35-22-7-5-4-6-8-22/h4-14,17-18H,15-16H2,1-3H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,35).
What are the key properties of tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate has a molecular weight of 525.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 149309124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).