butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate

C26H30N2O5 — CID 10765971

IUPACbutyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cnc2c(OCc3ccccc3)cc(NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C26H30N2O5/c1-5-6-12-31-24(29)20-13-19-14-21(28-25(30)33-26(2,3)4)15-22(23(19)27-16-20)32-17-18-10-8-7-9-11-18/h7-11,13-16H,5-6,12,17H2,1-4H3,(H,28,30)
InChIKeyCVHDBBKPRJRGBC-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.12
Rot. Bonds8

About butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate

butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate (PubChem CID 10765971) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate
PubChem CID10765971
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namebutyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cnc2c(OCc3ccccc3)cc(NC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C26H30N2O5/c1-5-6-12-31-24(29)20-13-19-14-21(28-25(30)33-26(2,3)4)15-22(23(19)27-16-20)32-17-18-10-8-7-9-11-18/h7-11,13-16H,5-6,12,17H2,1-4H3,(H,28,30)
InChIKeyCVHDBBKPRJRGBC-UHFFFAOYSA-N
XLogP6.12
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
CID 154664763
butyl quinoline-3-carboxylate
CID 54753708
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-2-carboxylate
CID 178148128
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
CID 164753912
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate
CID 101226205
benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66574427

Frequently Asked Questions

What is the IUPAC name of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate (CID 10765971) is butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate is CCCCOC(=O)c1cnc2c(OCc3ccccc3)cc(NC(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is CVHDBBKPRJRGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-6-12-31-24(29)20-13-19-14-21(28-25(30)33-26(2,3)4)15-22(23(19)27-16-20)32-17-18-10-8-7-9-11-18/h7-11,13-16H,5-6,12,17H2,1-4H3,(H,28,30).
What are the key properties of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate?
butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 10765971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).