3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid

C27H29N5O4 — CID 54439553

IUPAC3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid
SMILESCOc1cc(Nc2ncnc3cc(OCCCCN(C)C)c(C=CC(=O)O)cc23)c2ncccc2c1
InChIInChI=1S/C27H29N5O4/c1-32(2)11-4-5-12-36-24-16-22-21(14-18(24)8-9-25(33)34)27(30-17-29-22)31-23-15-20(35-3)13-19-7-6-10-28-26(19)23/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,33,34)(H,29,30,31)
InChIKeyWNCPSCFXYPRWLD-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.75
Rot. Bonds11

About 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid

3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid (PubChem CID 54439553) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid
PubChem CID54439553
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid
SMILESCOc1cc(Nc2ncnc3cc(OCCCCN(C)C)c(C=CC(=O)O)cc23)c2ncccc2c1
InChIInChI=1S/C27H29N5O4/c1-32(2)11-4-5-12-36-24-16-22-21(14-18(24)8-9-25(33)34)27(30-17-29-22)31-23-15-20(35-3)13-19-7-6-10-28-26(19)23/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,33,34)(H,29,30,31)
InChIKeyWNCPSCFXYPRWLD-UHFFFAOYSA-N
XLogP4.75
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid
CID 175098051
(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 155670902
N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535828
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
N-(6-methoxyquinolin-8-yl)benzamide
CID 684962
5-[(6,7-dimethoxyquinazolin-4-yl)amino]quinolin-8-ol
CID 15908166
6-methoxy-7-(2-methoxyethoxy)-N-(2,3,5-trimethoxyphenyl)quinazolin-4-amine
CID 11517241
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
N-[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]-4-methoxybenzenesulfonamide
CID 10204016
6,7-bis(2-methoxyethoxy)-N-(3-methoxy-4-quinolin-8-yloxyphenyl)quinazolin-4-amine
CID 162788069
N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid (CID 54439553) is 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid is COc1cc(Nc2ncnc3cc(OCCCCN(C)C)c(C=CC(=O)O)cc23)c2ncccc2c1.
What is the InChIKey of 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid?
The InChIKey is WNCPSCFXYPRWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-32(2)11-4-5-12-36-24-16-22-21(14-18(24)8-9-25(33)34)27(30-17-29-22)31-23-15-20(35-3)13-19-7-6-10-28-26(19)23/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,33,34)(H,29,30,31).
What are the key properties of 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid?
3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid has a molecular weight of 487.56 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 54439553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).