tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate

C32H43N3O4 — CID 68830308

IUPACtert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(NCC(=O)OC(C)(C)C)cc23)cc1
InChIInChI=1S/C32H43N3O4/c1-20(2)16-27-25(18-34-30(37)39-32(7,8)9)29(22-12-10-21(3)11-13-22)24-17-23(14-15-26(24)35-27)33-19-28(36)38-31(4,5)6/h10-15,17,20,33H,16,18-19H2,1-9H3,(H,34,37)
InChIKeyVDVAKTDZWZMKHQ-UHFFFAOYSA-N
MW533.71 g/mol
LogP7.19
Rot. Bonds8

About tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate

tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate (PubChem CID 68830308) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate
PubChem CID68830308
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nametert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(NCC(=O)OC(C)(C)C)cc23)cc1
InChIInChI=1S/C32H43N3O4/c1-20(2)16-27-25(18-34-30(37)39-32(7,8)9)29(22-12-10-21(3)11-13-22)24-17-23(14-15-26(24)35-27)33-19-28(36)38-31(4,5)6/h10-15,17,20,33H,16,18-19H2,1-9H3,(H,34,37)
InChIKeyVDVAKTDZWZMKHQ-UHFFFAOYSA-N
XLogP7.19
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
(E)-3-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]prop-2-enoic acid
CID 68828211
S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate
CID 87715973
ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate
CID 51051512
tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 86605657
2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid
CID 90950191
[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
CID 69367709
2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
CID 69447294
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
CID 87886340
tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate
CID 69153424
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
CID 86610841
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate (CID 68830308) is tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(NCC(=O)OC(C)(C)C)cc23)cc1.
What is the InChIKey of tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate?
The InChIKey is VDVAKTDZWZMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-20(2)16-27-25(18-34-30(37)39-32(7,8)9)29(22-12-10-21(3)11-13-22)24-17-23(14-15-26(24)35-27)33-19-28(36)38-31(4,5)6/h10-15,17,20,33H,16,18-19H2,1-9H3,(H,34,37).
What are the key properties of tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate?
tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate has a molecular weight of 533.71 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate is sourced from PubChem (CID 68830308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).