2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid

C26H32N4O4 — CID 166071289

IUPAC2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid
SMILESCOc1cc2c(N3CCCN(C(=O)O)C(C(C)(C)C)C3)ncnc2cc1OCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-26(2,3)23-15-29(11-8-12-30(23)25(31)32)24-19-13-21(33-4)22(14-20(19)27-17-28-24)34-16-18-9-6-5-7-10-18/h5-7,9-10,13-14,17,23H,8,11-12,15-16H2,1-4H3,(H,31,32)
InChIKeyLPCPQFIEYGYIJH-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.82
Rot. Bonds5

About 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid

2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid (PubChem CID 166071289) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid
PubChem CID166071289
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid
SMILESCOc1cc2c(N3CCCN(C(=O)O)C(C(C)(C)C)C3)ncnc2cc1OCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-26(2,3)23-15-29(11-8-12-30(23)25(31)32)24-19-13-21(33-4)22(14-20(19)27-17-28-24)34-16-18-9-6-5-7-10-18/h5-7,9-10,13-14,17,23H,8,11-12,15-16H2,1-4H3,(H,31,32)
InChIKeyLPCPQFIEYGYIJH-UHFFFAOYSA-N
XLogP4.82
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid with MolForge

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Related Compounds

4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
2-tert-butyl-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 66838378
2-tert-butyl-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate
CID 22260358
2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 66838379
2-tert-butyl-4-(8-methoxypyrimido[4,5-c][1,8]naphthyridin-1-yl)-1,4-diazepane-1-carboxylic acid
CID 176729313
N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357922
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
7-methoxy-4-(3-phenylpiperidin-1-yl)-6-propoxyquinazoline
CID 11545321
(3R,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin-4-ol
CID 69368621
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917
3-[1-(6,7-dimethoxyquinazolin-4-yl)azetidin-3-yl]propanoic acid
CID 163274731

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid (CID 166071289) is 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid is COc1cc2c(N3CCCN(C(=O)O)C(C(C)(C)C)C3)ncnc2cc1OCc1ccccc1.
What is the InChIKey of 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is LPCPQFIEYGYIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-26(2,3)23-15-29(11-8-12-30(23)25(31)32)24-19-13-21(33-4)22(14-20(19)27-17-28-24)34-16-18-9-6-5-7-10-18/h5-7,9-10,13-14,17,23H,8,11-12,15-16H2,1-4H3,(H,31,32).
What are the key properties of 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid?
2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 166071289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).