2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid

C25H37N5O4 — CID 66838379

IUPAC2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)ncnc2cc1OC(C)C1CCCCN1
InChIInChI=1S/C25H37N5O4/c1-16(18-8-6-7-9-26-18)34-21-13-19-17(12-20(21)33-5)23(28-15-27-19)29-10-11-30(24(31)32)22(14-29)25(2,3)4/h12-13,15-16,18,22,26H,6-11,14H2,1-5H3,(H,31,32)
InChIKeyJDKSTJABHCGQRP-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.76
Rot. Bonds5

About 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 66838379) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID66838379
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Name2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)ncnc2cc1OC(C)C1CCCCN1
InChIInChI=1S/C25H37N5O4/c1-16(18-8-6-7-9-26-18)34-21-13-19-17(12-20(21)33-5)23(28-15-27-19)29-10-11-30(24(31)32)22(14-29)25(2,3)4/h12-13,15-16,18,22,26H,6-11,14H2,1-5H3,(H,31,32)
InChIKeyJDKSTJABHCGQRP-UHFFFAOYSA-N
XLogP3.76
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

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-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid
CID 166071289
2-tert-butyl-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate
CID 22260358
4-piperazin-1-yl-7-(1-piperidin-2-ylethoxy)quinazoline
CID 68614201
N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357922
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 68636592
N-cyclohexyl-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707685
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 66838379) is 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid is COc1cc2c(N3CCN(C(=O)O)C(C(C)(C)C)C3)ncnc2cc1OC(C)C1CCCCN1.
What is the InChIKey of 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is JDKSTJABHCGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-16(18-8-6-7-9-26-18)34-21-13-19-17(12-20(21)33-5)23(28-15-27-19)29-10-11-30(24(31)32)22(14-29)25(2,3)4/h12-13,15-16,18,22,26H,6-11,14H2,1-5H3,(H,31,32).
What are the key properties of 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 471.60 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[6-methoxy-7-(1-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66838379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).