4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid

C22H31N5O4 — CID 68636592

IUPAC4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)CC3)ncnc2cc1OCCCC1CCCNC1
InChIInChI=1S/C22H31N5O4/c1-30-19-12-17-18(13-20(19)31-11-3-5-16-4-2-6-23-14-16)24-15-25-21(17)26-7-9-27(10-8-26)22(28)29/h12-13,15-16,23H,2-11,14H2,1H3,(H,28,29)
InChIKeyPOPRSWSDJDUCOP-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.60
Rot. Bonds7

About 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 68636592) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID68636592
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)CC3)ncnc2cc1OCCCC1CCCNC1
InChIInChI=1S/C22H31N5O4/c1-30-19-12-17-18(13-20(19)31-11-3-5-16-4-2-6-23-14-16)24-15-25-21(17)26-7-9-27(10-8-26)22(28)29/h12-13,15-16,23H,2-11,14H2,1H3,(H,28,29)
InChIKeyPOPRSWSDJDUCOP-UHFFFAOYSA-N
XLogP2.60
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
4-(7-bromo-6-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267479
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
N-cyclohexyl-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707685
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
N-(4-cyanophenyl)-4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10344304
3-[1-(6,7-dimethoxyquinazolin-4-yl)azetidin-3-yl]propanoic acid
CID 163274731
4-chloro-7-(3-cyclohexylpropoxy)-6-methoxyquinazoline
CID 10980561

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 68636592) is 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid is COc1cc2c(N3CCN(C(=O)O)CC3)ncnc2cc1OCCCC1CCCNC1.
What is the InChIKey of 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is POPRSWSDJDUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-30-19-12-17-18(13-20(19)31-11-3-5-16-4-2-6-23-14-16)24-15-25-21(17)26-7-9-27(10-8-26)22(28)29/h12-13,15-16,23H,2-11,14H2,1H3,(H,28,29).
What are the key properties of 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68636592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).