2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide

C23H21ClN4O6 — CID 91146976

IUPAC2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide
SMILESCOc1cc2ncnc(Nc3c(Cl)cc(C#CCOC(C)C(N)=O)c4c3OCO4)c2cc1OC
InChIInChI=1S/C23H21ClN4O6/c1-12(22(25)29)32-6-4-5-13-7-15(24)19(21-20(13)33-11-34-21)28-23-14-8-17(30-2)18(31-3)9-16(14)26-10-27-23/h7-10,12H,6,11H2,1-3H3,(H2,25,29)(H,26,27,28)
InChIKeyRTTBDDJYVYQCOF-UHFFFAOYSA-N
MW484.90 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide

2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide (PubChem CID 91146976) has the molecular formula C23H21ClN4O6 and a molecular weight of 484.90 g/mol. Its IUPAC name is 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide.

Molecular Properties

Compound Name2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide
PubChem CID91146976
Molecular FormulaC23H21ClN4O6
Molecular Weight484.90 g/mol
Exact Mass484.11
IUPAC Name2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide
SMILESCOc1cc2ncnc(Nc3c(Cl)cc(C#CCOC(C)C(N)=O)c4c3OCO4)c2cc1OC
InChIInChI=1S/C23H21ClN4O6/c1-12(22(25)29)32-6-4-5-13-7-15(24)19(21-20(13)33-11-34-21)28-23-14-8-17(30-2)18(31-3)9-16(14)26-10-27-23/h7-10,12H,6,11H2,1-3H3,(H2,25,29)(H,26,27,28)
InChIKeyRTTBDDJYVYQCOF-UHFFFAOYSA-N
XLogP3.01
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide?
The IUPAC name of 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide (CID 91146976) is 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide.
What is the SMILES notation for 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide?
The canonical SMILES for 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide is COc1cc2ncnc(Nc3c(Cl)cc(C#CCOC(C)C(N)=O)c4c3OCO4)c2cc1OC.
What is the InChIKey of 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide?
The InChIKey is RTTBDDJYVYQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O6/c1-12(22(25)29)32-6-4-5-13-7-15(24)19(21-20(13)33-11-34-21)28-23-14-8-17(30-2)18(31-3)9-16(14)26-10-27-23/h7-10,12H,6,11H2,1-3H3,(H2,25,29)(H,26,27,28).
What are the key properties of 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide?
2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide has a molecular weight of 484.90 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide is sourced from PubChem (CID 91146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).